GENERAL INFO

Title: etridiazole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398509
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H5Cl3N2OS
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: -2157.24683917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3826 -0.9905 -0.0010 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1158 -97.5015 -97.1599 4.5707 0.0013 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2157.24683917 Eh
Zero-point correction 0.103311 Eh
Thermal correction to Energy 0.115948 Eh
Thermal correction to Enthalpy 0.116892 Eh
Thermal correction to Gibbs Free Energy 0.061881 Eh
Sum of electronic and zero-point Energies -2157.143529 Eh
Sum of electronic and thermal Energies -2157.130891 Eh
Sum of electronic and thermal Enthalpies -2157.129947 Eh
Sum of electronic and thermal Free Energies -2157.184958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3826 -0.9905 -0.0010 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1158 -97.5015 -97.1599 4.5707 0.0013 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2157.24683917 Eh

Energy Value Units
HF -2157.2468392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3826 -0.9905 -0.0010 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1158 -97.5015 -97.1599 4.5707 0.0013 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2157.24683917 Eh

Energy Value Units
HF -2157.2468392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3826 -0.9905 -0.0010 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1158 -97.5015 -97.1599 4.5707 0.0013 0.0009

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2157.30072156 Eh

Energy Value Units
HF -2157.3007216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2278 -0.9766 -0.0009 4.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4440 -96.7886 -96.7513 4.3948 0.0013 0.0008

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