GENERAL INFO

Title: 000234940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NS
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: -993.212199971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6898 -0.5593 -2.1236 2.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6398 -98.2403 -99.6098 -1.4680 1.1163 -0.0520

JOB |

Energies

Energy Value Units
SCF Done: -993.212199173 Eh
Zero-point correction 0.229149 Eh
Thermal correction to Energy 0.242925 Eh
Thermal correction to Enthalpy 0.243869 Eh
Thermal correction to Gibbs Free Energy 0.188146 Eh
Sum of electronic and zero-point Energies -992.983051 Eh
Sum of electronic and thermal Energies -992.969274 Eh
Sum of electronic and thermal Enthalpies -992.968330 Eh
Sum of electronic and thermal Free Energies -993.024053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6781 -0.5389 2.1382 2.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6529 -98.1720 -99.3168 1.4062 1.2732 -0.0938

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