GENERAL INFO

Title: 000033590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1070.71964740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6763 -0.0048 -0.0031 0.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9830 -74.3769 -74.7590 0.0069 0.0094 3.4081

JOB |

Energies

Energy Value Units
SCF Done: -1070.71963967 Eh
Zero-point correction 0.195251 Eh
Thermal correction to Energy 0.205647 Eh
Thermal correction to Enthalpy 0.206592 Eh
Thermal correction to Gibbs Free Energy 0.160023 Eh
Sum of electronic and zero-point Energies -1070.524389 Eh
Sum of electronic and thermal Energies -1070.513992 Eh
Sum of electronic and thermal Enthalpies -1070.513048 Eh
Sum of electronic and thermal Free Energies -1070.559616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6766 0.0042 -0.0041 0.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1594 -75.8081 -73.3282 0.0064 -0.0105 -3.1812

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