GENERAL INFO

Title: 000136335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69707
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: -952.965487386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 3.4030 0.0001 3.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5206 -56.1372 -53.0612 -0.0018 -0.8644 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -952.965499401 Eh
Zero-point correction 0.113655 Eh
Thermal correction to Energy 0.120260 Eh
Thermal correction to Enthalpy 0.121204 Eh
Thermal correction to Gibbs Free Energy 0.082819 Eh
Sum of electronic and zero-point Energies -952.851844 Eh
Sum of electronic and thermal Energies -952.845239 Eh
Sum of electronic and thermal Enthalpies -952.844295 Eh
Sum of electronic and thermal Free Energies -952.882680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4029 0.0000 0.0000 3.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7444 -48.7200 -52.8611 0.0000 0.0000 -1.2710

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