GENERAL INFO

Title: 000291074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NS
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: -915.875277053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0143 -2.2101 0.8894 2.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2445 -88.2087 -87.4238 -0.8524 0.5950 -4.6957

JOB |

Energies

Energy Value Units
SCF Done: -915.875252764 Eh
Zero-point correction 0.193247 Eh
Thermal correction to Energy 0.205727 Eh
Thermal correction to Enthalpy 0.206672 Eh
Thermal correction to Gibbs Free Energy 0.153253 Eh
Sum of electronic and zero-point Energies -915.682006 Eh
Sum of electronic and thermal Energies -915.669525 Eh
Sum of electronic and thermal Enthalpies -915.668581 Eh
Sum of electronic and thermal Free Energies -915.721999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9423 2.3657 -0.4677 2.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7026 -83.1287 -92.0375 -0.9653 -0.1298 2.3697

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