GENERAL INFO

Title: 000014308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 4 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: -1290.41980795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6151 -1.8765 3.1397 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3799 -73.1959 -77.0217 -3.8611 3.3205 3.6857

JOB |

Energies

Energy Value Units
SCF Done: -1290.41981646 Eh
Zero-point correction 0.111765 Eh
Thermal correction to Energy 0.123108 Eh
Thermal correction to Enthalpy 0.124052 Eh
Thermal correction to Gibbs Free Energy 0.072946 Eh
Sum of electronic and zero-point Energies -1290.308051 Eh
Sum of electronic and thermal Energies -1290.296709 Eh
Sum of electronic and thermal Enthalpies -1290.295765 Eh
Sum of electronic and thermal Free Energies -1290.346870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1160 1.6256 2.9774 3.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4963 -78.1501 -75.6940 -8.4089 -1.1405 -3.7509

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