GENERAL INFO

Title: 000170139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -952.926208552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0323 1.1632 -1.3806 2.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1067 -49.6887 -53.5979 3.8547 -1.4116 -2.0986

JOB |

Energies

Energy Value Units
SCF Done: -952.926223477 Eh
Zero-point correction 0.103336 Eh
Thermal correction to Energy 0.112499 Eh
Thermal correction to Enthalpy 0.113443 Eh
Thermal correction to Gibbs Free Energy 0.069199 Eh
Sum of electronic and zero-point Energies -952.822888 Eh
Sum of electronic and thermal Energies -952.813725 Eh
Sum of electronic and thermal Enthalpies -952.812780 Eh
Sum of electronic and thermal Free Energies -952.857024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5548 1.4417 1.3923 2.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1569 -47.7870 -53.5035 -1.8998 -0.5911 2.4580

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