GENERAL INFO

Title: 000107439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 5 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: -1485.66798281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1213 -0.0316 -2.0293 5.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8444 -112.8216 -105.0393 16.7468 -3.2130 -3.6902

JOB |

Energies

Energy Value Units
SCF Done: -1485.66808774 Eh
Zero-point correction 0.244865 Eh
Thermal correction to Energy 0.262242 Eh
Thermal correction to Enthalpy 0.263187 Eh
Thermal correction to Gibbs Free Energy 0.198924 Eh
Sum of electronic and zero-point Energies -1485.423223 Eh
Sum of electronic and thermal Energies -1485.405845 Eh
Sum of electronic and thermal Enthalpies -1485.404901 Eh
Sum of electronic and thermal Free Energies -1485.469163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0870 -0.2522 -2.0995 5.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6125 -108.7649 -107.5729 17.3712 -0.6603 4.6295

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