GENERAL INFO

Title: 000113262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 S 1
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: -915.909785679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0296 0.2772 -0.0990 0.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8438 -82.6028 -92.8623 -2.6995 0.0659 -0.3931

JOB |

Energies

Energy Value Units
SCF Done: -915.909736837 Eh
Zero-point correction 0.195520 Eh
Thermal correction to Energy 0.207329 Eh
Thermal correction to Enthalpy 0.208274 Eh
Thermal correction to Gibbs Free Energy 0.157601 Eh
Sum of electronic and zero-point Energies -915.714217 Eh
Sum of electronic and thermal Energies -915.702408 Eh
Sum of electronic and thermal Enthalpies -915.701463 Eh
Sum of electronic and thermal Free Energies -915.752136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 -0.2782 0.0998 0.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1624 -82.2780 -92.8622 2.9761 0.0813 -0.4002

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