GENERAL INFO

Title: 000123494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -954.161018714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7382 -0.4767 2.3538 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3700 -54.5933 -54.8789 -1.6013 2.9750 -0.4319

JOB |

Energies

Energy Value Units
SCF Done: -954.161040767 Eh
Zero-point correction 0.131568 Eh
Thermal correction to Energy 0.141074 Eh
Thermal correction to Enthalpy 0.142018 Eh
Thermal correction to Gibbs Free Energy 0.096446 Eh
Sum of electronic and zero-point Energies -954.029473 Eh
Sum of electronic and thermal Energies -954.019967 Eh
Sum of electronic and thermal Enthalpies -954.019023 Eh
Sum of electronic and thermal Free Energies -954.064595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7533 -0.2755 2.3811 2.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0594 -54.6005 -54.1791 -1.4525 2.3831 -0.5487

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