GENERAL INFO

Title: 000021828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14055
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: -952.964314477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7127 -0.3068 -1.0508 1.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6576 -58.2306 -52.7425 0.5451 2.2260 0.7264

JOB |

Energies

Energy Value Units
SCF Done: -952.964293613 Eh
Zero-point correction 0.112244 Eh
Thermal correction to Energy 0.119276 Eh
Thermal correction to Enthalpy 0.120220 Eh
Thermal correction to Gibbs Free Energy 0.080583 Eh
Sum of electronic and zero-point Energies -952.852050 Eh
Sum of electronic and thermal Energies -952.845018 Eh
Sum of electronic and thermal Enthalpies -952.844074 Eh
Sum of electronic and thermal Free Energies -952.883711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6632 0.3193 1.0796 1.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9704 -58.0816 -52.3702 -1.7096 -2.4131 0.7253

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