GENERAL INFO

Title: methiozolin_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375305
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17F2NO2S
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: -1461.40922975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3372 2.3753 -1.0204 3.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9457 -147.5269 -145.4217 -4.7028 -1.6207 6.9453

JOB |

Energies

Energy Value Units
SCF Done: -1461.40922975 Eh
Zero-point correction 0.309047 Eh
Thermal correction to Energy 0.330142 Eh
Thermal correction to Enthalpy 0.331086 Eh
Thermal correction to Gibbs Free Energy 0.258071 Eh
Sum of electronic and zero-point Energies -1461.100183 Eh
Sum of electronic and thermal Energies -1461.079088 Eh
Sum of electronic and thermal Enthalpies -1461.078143 Eh
Sum of electronic and thermal Free Energies -1461.151159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3372 2.3753 -1.0204 3.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9457 -147.5269 -145.4217 -4.7028 -1.6207 6.9453

JOB |

Energies

Energy Value Units
SCF Done: -1461.40922975 Eh

Energy Value Units
HF -1461.4092297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3372 2.3753 -1.0204 3.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9457 -147.5269 -145.4217 -4.7028 -1.6207 6.9453

JOB |

Energies

Energy Value Units
SCF Done: -1461.40922975 Eh

Energy Value Units
HF -1461.4092297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3372 2.3753 -1.0204 3.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9457 -147.5269 -145.4217 -4.7028 -1.6207 6.9453

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1461.49025941 Eh

Energy Value Units
HF -1461.4902594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1745 2.2604 -0.9899 3.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7995 -146.8779 -144.6352 -4.5084 -1.6509 6.6344

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