GENERAL INFO

Title: 000070093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47383
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: -952.954545019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3993 -3.0454 -1.6738 4.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3319 -52.8449 -53.2298 2.8250 1.8287 -0.9285

JOB |

Energies

Energy Value Units
SCF Done: -952.954523526 Eh
Zero-point correction 0.109790 Eh
Thermal correction to Energy 0.118298 Eh
Thermal correction to Enthalpy 0.119242 Eh
Thermal correction to Gibbs Free Energy 0.075408 Eh
Sum of electronic and zero-point Energies -952.844733 Eh
Sum of electronic and thermal Energies -952.836226 Eh
Sum of electronic and thermal Enthalpies -952.835281 Eh
Sum of electronic and thermal Free Energies -952.879115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8416 2.9788 -0.0049 4.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9801 -51.4128 -52.4049 -1.4184 -0.0257 -0.0046

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