GENERAL INFO

Title: 000208274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -877.836488761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2559 1.7494 0.8572 1.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5499 -84.0097 -81.0846 -0.2361 -1.0159 5.0462

JOB |

Energies

Energy Value Units
SCF Done: -877.836496728 Eh
Zero-point correction 0.188834 Eh
Thermal correction to Energy 0.200500 Eh
Thermal correction to Enthalpy 0.201444 Eh
Thermal correction to Gibbs Free Energy 0.150234 Eh
Sum of electronic and zero-point Energies -877.647663 Eh
Sum of electronic and thermal Energies -877.635997 Eh
Sum of electronic and thermal Enthalpies -877.635053 Eh
Sum of electronic and thermal Free Energies -877.686263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5357 1.8833 0.1696 1.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1631 -78.2277 -86.5168 1.9951 1.0631 -3.6117

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