GENERAL INFO

Title: 000152987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 2 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: -1102.05662062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -0.0133 0.9685 0.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5935 -69.4309 -64.3278 -2.0622 -0.0313 -0.0718

JOB |

Energies

Energy Value Units
SCF Done: -1102.05664120 Eh
Zero-point correction 0.090848 Eh
Thermal correction to Energy 0.100676 Eh
Thermal correction to Enthalpy 0.101620 Eh
Thermal correction to Gibbs Free Energy 0.053291 Eh
Sum of electronic and zero-point Energies -1101.965794 Eh
Sum of electronic and thermal Energies -1101.955966 Eh
Sum of electronic and thermal Enthalpies -1101.955021 Eh
Sum of electronic and thermal Free Energies -1102.003350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0008 -0.9687 0.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3108 -69.7149 -64.4112 0.5066 -0.0108 0.0045

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