GENERAL INFO

Title: 000085006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 1 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1164.40178113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0141 2.4167 -1.7254 5.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4433 -69.5082 -73.4247 -1.2423 2.0954 0.8159

JOB |

Energies

Energy Value Units
SCF Done: -1164.40179157 Eh
Zero-point correction 0.234866 Eh
Thermal correction to Energy 0.246450 Eh
Thermal correction to Enthalpy 0.247394 Eh
Thermal correction to Gibbs Free Energy 0.197237 Eh
Sum of electronic and zero-point Energies -1164.166926 Eh
Sum of electronic and thermal Energies -1164.155342 Eh
Sum of electronic and thermal Enthalpies -1164.154398 Eh
Sum of electronic and thermal Free Energies -1164.204554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3320 1.4355 -2.4184 7.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4759 -69.2298 -71.9031 0.1389 0.7989 -0.9782

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