GENERAL INFO

Title: 000081588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 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: -1782.12807069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1197 6.1215 0.6384 6.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1684 -127.3273 -138.0339 -31.3235 14.5063 -8.4208

JOB |

Energies

Energy Value Units
SCF Done: -1782.12806175 Eh
Zero-point correction 0.171912 Eh
Thermal correction to Energy 0.191888 Eh
Thermal correction to Enthalpy 0.192832 Eh
Thermal correction to Gibbs Free Energy 0.123574 Eh
Sum of electronic and zero-point Energies -1781.956150 Eh
Sum of electronic and thermal Energies -1781.936174 Eh
Sum of electronic and thermal Enthalpies -1781.935230 Eh
Sum of electronic and thermal Free Energies -1782.004487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2623 5.9867 1.1898 6.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4725 -122.4331 -140.4713 -32.0579 11.6910 -5.8891

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