GENERAL INFO

Title: thiabendazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251551
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C10H7N3S
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: -947.916705589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9449 1.8410 -0.0001 2.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3728 -81.3797 -92.7909 -0.6375 -0.0025 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -947.916705589 Eh
Zero-point correction 0.153138 Eh
Thermal correction to Energy 0.163396 Eh
Thermal correction to Enthalpy 0.164340 Eh
Thermal correction to Gibbs Free Energy 0.116119 Eh
Sum of electronic and zero-point Energies -947.763568 Eh
Sum of electronic and thermal Energies -947.753309 Eh
Sum of electronic and thermal Enthalpies -947.752365 Eh
Sum of electronic and thermal Free Energies -947.800586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9449 1.8410 -0.0001 2.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3728 -81.3797 -92.7909 -0.6375 -0.0025 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -947.916705589 Eh

Energy Value Units
HF -947.9167056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9449 1.8410 -0.0001 2.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3728 -81.3797 -92.7909 -0.6375 -0.0025 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -947.916705589 Eh

Energy Value Units
HF -947.9167056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9449 1.8410 -0.0001 2.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3728 -81.3797 -92.7909 -0.6375 -0.0025 0.0009

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -947.966211365 Eh

Energy Value Units
HF -947.9662114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8842 1.7837 -0.0001 2.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0725 -81.2708 -92.2642 -0.6776 -0.0024 0.0008

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