GENERAL INFO

Title: 000040787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -764.874716157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9737 0.5138 -0.0004 1.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0649 -69.9785 -70.1276 -1.3854 -0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -764.874718604 Eh
Zero-point correction 0.190832 Eh
Thermal correction to Energy 0.202325 Eh
Thermal correction to Enthalpy 0.203269 Eh
Thermal correction to Gibbs Free Energy 0.152336 Eh
Sum of electronic and zero-point Energies -764.683886 Eh
Sum of electronic and thermal Energies -764.672393 Eh
Sum of electronic and thermal Enthalpies -764.671449 Eh
Sum of electronic and thermal Free Energies -764.722383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9885 -0.4847 0.0004 1.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1768 -70.0616 -70.1275 1.9190 0.0004 -0.0002

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