GENERAL INFO

Title: 000079925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -765.982415290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4054 -0.1038 0.5462 1.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6273 -70.1213 -67.4295 -1.2465 -5.2607 -3.4644

JOB |

Energies

Energy Value Units
SCF Done: -765.982434179 Eh
Zero-point correction 0.209843 Eh
Thermal correction to Energy 0.222995 Eh
Thermal correction to Enthalpy 0.223939 Eh
Thermal correction to Gibbs Free Energy 0.168681 Eh
Sum of electronic and zero-point Energies -765.772591 Eh
Sum of electronic and thermal Energies -765.759439 Eh
Sum of electronic and thermal Enthalpies -765.758495 Eh
Sum of electronic and thermal Free Energies -765.813753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3307 -0.4428 0.5629 1.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6508 -70.0907 -67.2882 0.0856 -5.6690 -1.8906

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