GENERAL INFO

Title: 000096081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64602
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: -915.903760682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4403 -2.4780 1.2764 4.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0938 -87.7162 -87.5748 8.3919 -5.0562 1.3832

JOB |

Energies

Energy Value Units
SCF Done: -915.903727924 Eh
Zero-point correction 0.195108 Eh
Thermal correction to Energy 0.207669 Eh
Thermal correction to Enthalpy 0.208613 Eh
Thermal correction to Gibbs Free Energy 0.154007 Eh
Sum of electronic and zero-point Energies -915.708620 Eh
Sum of electronic and thermal Energies -915.696059 Eh
Sum of electronic and thermal Enthalpies -915.695114 Eh
Sum of electronic and thermal Free Energies -915.749721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6120 2.5611 0.0339 4.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0583 -89.3501 -86.4394 -8.4901 0.9633 0.3819

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