GENERAL INFO

Title: 000132054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 7 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1838.51295805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7097 -1.0259 0.0675 7.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6765 -213.9856 -167.9084 -46.7579 1.3586 1.0367

JOB |

Energies

Energy Value Units
SCF Done: -1838.51297245 Eh
Zero-point correction 0.195455 Eh
Thermal correction to Energy 0.216747 Eh
Thermal correction to Enthalpy 0.217691 Eh
Thermal correction to Gibbs Free Energy 0.142767 Eh
Sum of electronic and zero-point Energies -1838.317517 Eh
Sum of electronic and thermal Energies -1838.296226 Eh
Sum of electronic and thermal Enthalpies -1838.295282 Eh
Sum of electronic and thermal Free Energies -1838.370206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4048 -0.4333 -0.0244 7.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7540 -203.3572 -167.8846 37.3557 0.0334 0.0003

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