GENERAL INFO

Title: 000017633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 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: -1028.09477468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9382 -0.3509 0.0037 1.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9432 -63.0641 -58.2228 -2.1997 0.0296 0.0428

JOB |

Energies

Energy Value Units
SCF Done: -1028.09477697 Eh
Zero-point correction 0.112746 Eh
Thermal correction to Energy 0.121889 Eh
Thermal correction to Enthalpy 0.122834 Eh
Thermal correction to Gibbs Free Energy 0.077399 Eh
Sum of electronic and zero-point Energies -1027.982031 Eh
Sum of electronic and thermal Energies -1027.972888 Eh
Sum of electronic and thermal Enthalpies -1027.971943 Eh
Sum of electronic and thermal Free Energies -1028.017378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9306 -0.3913 -0.0007 1.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0926 -63.0910 -58.2225 1.5983 0.0064 0.0040

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