GENERAL INFO

Title: 000142813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76079
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: -952.929331409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.9696 0.0272 0.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9879 -47.4742 -56.3100 -0.0653 2.7482 0.2247

JOB |

Energies

Energy Value Units
SCF Done: -952.929295143 Eh
Zero-point correction 0.107945 Eh
Thermal correction to Energy 0.116867 Eh
Thermal correction to Enthalpy 0.117811 Eh
Thermal correction to Gibbs Free Energy 0.073688 Eh
Sum of electronic and zero-point Energies -952.821350 Eh
Sum of electronic and thermal Energies -952.812428 Eh
Sum of electronic and thermal Enthalpies -952.811484 Eh
Sum of electronic and thermal Free Energies -952.855607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.9702 0.0016 0.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8989 -47.0831 -54.4053 -0.0021 -4.2318 -0.0006

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