GENERAL INFO

Title: 000008077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5575
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: -954.160625935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3803 -1.2587 2.0984 2.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4764 -55.5874 -54.7668 0.9542 -0.2568 0.5379

JOB |

Energies

Energy Value Units
SCF Done: -954.160647828 Eh
Zero-point correction 0.132383 Eh
Thermal correction to Energy 0.141735 Eh
Thermal correction to Enthalpy 0.142679 Eh
Thermal correction to Gibbs Free Energy 0.096909 Eh
Sum of electronic and zero-point Energies -954.028265 Eh
Sum of electronic and thermal Energies -954.018913 Eh
Sum of electronic and thermal Enthalpies -954.017969 Eh
Sum of electronic and thermal Free Energies -954.063739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4126 1.3303 2.0474 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5148 -55.2485 -54.2097 1.1572 0.1068 -0.0863

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