GENERAL INFO

Title: 000184429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -1143.54370190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1394 -3.5963 -0.0958 3.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3556 -74.2744 -79.1574 13.8916 0.2654 0.1334

JOB |

Energies

Energy Value Units
SCF Done: -1143.54371912 Eh
Zero-point correction 0.165488 Eh
Thermal correction to Energy 0.178027 Eh
Thermal correction to Enthalpy 0.178971 Eh
Thermal correction to Gibbs Free Energy 0.124802 Eh
Sum of electronic and zero-point Energies -1143.378231 Eh
Sum of electronic and thermal Energies -1143.365693 Eh
Sum of electronic and thermal Enthalpies -1143.364748 Eh
Sum of electronic and thermal Free Energies -1143.418917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2265 3.5931 -0.0157 3.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1287 -73.9176 -79.1614 15.0435 0.0012 -0.0209

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