GENERAL INFO

Title: 000150837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1008.22581265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8281 -1.2868 0.7052 1.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4894 -59.6835 -56.1241 -4.7017 -2.5686 -1.3137

JOB |

Energies

Energy Value Units
SCF Done: -1008.22581394 Eh
Zero-point correction 0.125406 Eh
Thermal correction to Energy 0.134852 Eh
Thermal correction to Enthalpy 0.135797 Eh
Thermal correction to Gibbs Free Energy 0.089191 Eh
Sum of electronic and zero-point Energies -1008.100408 Eh
Sum of electronic and thermal Energies -1008.090962 Eh
Sum of electronic and thermal Enthalpies -1008.090017 Eh
Sum of electronic and thermal Free Energies -1008.136623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7958 -1.2467 -0.8071 1.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5456 -60.0693 -56.0140 4.3632 -2.4551 0.9403

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