GENERAL INFO

Title: Thiacloprid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353049
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9ClN4S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1464.09121883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5308 -6.4283 0.3986 6.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9839 -111.5885 -103.2716 29.6545 -1.1658 0.3348

JOB |

Energies

Energy Value Units
SCF Done: -1464.09121883 Eh
Zero-point correction 0.182082 Eh
Thermal correction to Energy 0.196512 Eh
Thermal correction to Enthalpy 0.197456 Eh
Thermal correction to Gibbs Free Energy 0.136746 Eh
Sum of electronic and zero-point Energies -1463.909137 Eh
Sum of electronic and thermal Energies -1463.894707 Eh
Sum of electronic and thermal Enthalpies -1463.893763 Eh
Sum of electronic and thermal Free Energies -1463.954473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5308 -6.4283 0.3986 6.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9838 -111.5885 -103.2716 29.6545 -1.1658 0.3348

JOB |

Energies

Energy Value Units
SCF Done: -1464.09121883 Eh

Energy Value Units
HF -1464.0912188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5308 -6.4283 0.3986 6.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9839 -111.5885 -103.2716 29.6545 -1.1658 0.3348

JOB |

Energies

Energy Value Units
SCF Done: -1464.09121883 Eh

Energy Value Units
HF -1464.0912188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5308 -6.4283 0.3986 6.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9839 -111.5885 -103.2716 29.6545 -1.1658 0.3348

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1464.14591085 Eh

Energy Value Units
HF -1464.1459108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6426 -6.4116 0.4221 6.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7898 -111.4958 -102.9117 29.3873 -1.0561 0.4632

Report data Creative Commons License
This HTML file Creative Commons License