GENERAL INFO

Title: 000037013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23444
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: -763.664862255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7176 -0.4641 1.0334 2.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4347 -69.1115 -67.9928 -0.3662 2.1707 -3.0817

JOB |

Energies

Energy Value Units
SCF Done: -763.664868607 Eh
Zero-point correction 0.171827 Eh
Thermal correction to Energy 0.182587 Eh
Thermal correction to Enthalpy 0.183532 Eh
Thermal correction to Gibbs Free Energy 0.133937 Eh
Sum of electronic and zero-point Energies -763.493042 Eh
Sum of electronic and thermal Energies -763.482281 Eh
Sum of electronic and thermal Enthalpies -763.481337 Eh
Sum of electronic and thermal Free Energies -763.530931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7453 0.8796 0.6434 2.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3978 -65.6237 -71.2958 -0.7564 -1.8553 1.6011

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