GENERAL INFO

Title: 000233801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NOS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1068.35519603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0090 -0.4251 -0.8775 2.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5503 -102.6694 -99.6586 -7.8731 -5.0765 3.2883

JOB |

Energies

Energy Value Units
SCF Done: -1068.35523211 Eh
Zero-point correction 0.232750 Eh
Thermal correction to Energy 0.247598 Eh
Thermal correction to Enthalpy 0.248542 Eh
Thermal correction to Gibbs Free Energy 0.191178 Eh
Sum of electronic and zero-point Energies -1068.122482 Eh
Sum of electronic and thermal Energies -1068.107634 Eh
Sum of electronic and thermal Enthalpies -1068.106690 Eh
Sum of electronic and thermal Free Energies -1068.164055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9884 0.3262 0.9635 2.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7803 -104.6503 -98.3828 5.4284 6.9120 1.9394

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