GENERAL INFO

Title: 000086759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -763.673990089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7665 -0.9088 1.1338 4.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0285 -66.7337 -66.3636 -2.9244 3.1583 0.5513

JOB |

Energies

Energy Value Units
SCF Done: -763.673921178 Eh
Zero-point correction 0.174459 Eh
Thermal correction to Energy 0.183625 Eh
Thermal correction to Enthalpy 0.184569 Eh
Thermal correction to Gibbs Free Energy 0.137155 Eh
Sum of electronic and zero-point Energies -763.499462 Eh
Sum of electronic and thermal Energies -763.490296 Eh
Sum of electronic and thermal Enthalpies -763.489352 Eh
Sum of electronic and thermal Free Energies -763.536767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9528 0.0174 -0.5451 4.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0347 -66.2165 -65.7907 -0.4041 0.5195 -0.0404

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