GENERAL INFO

Title: 000143622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -951.678594728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.4104 -0.0005 2.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6637 -51.0539 -52.2993 0.0007 4.9671 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -951.678593621 Eh
Zero-point correction 0.085177 Eh
Thermal correction to Energy 0.094204 Eh
Thermal correction to Enthalpy 0.095148 Eh
Thermal correction to Gibbs Free Energy 0.050042 Eh
Sum of electronic and zero-point Energies -951.593416 Eh
Sum of electronic and thermal Energies -951.584390 Eh
Sum of electronic and thermal Enthalpies -951.583446 Eh
Sum of electronic and thermal Free Energies -951.628552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4103 0.0001 2.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0020 -51.2641 -51.9610 -0.0001 5.4012 0.0000

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