GENERAL INFO

Title: 000097326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 10 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: -2196.21532733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -2.0860 0.0006 2.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9421 -202.2798 -194.2280 0.0160 -1.2553 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -2196.21532993 Eh
Zero-point correction 0.256861 Eh
Thermal correction to Energy 0.283140 Eh
Thermal correction to Enthalpy 0.284084 Eh
Thermal correction to Gibbs Free Energy 0.194910 Eh
Sum of electronic and zero-point Energies -2195.958469 Eh
Sum of electronic and thermal Energies -2195.932190 Eh
Sum of electronic and thermal Enthalpies -2195.931246 Eh
Sum of electronic and thermal Free Energies -2196.020420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -2.0859 0.0001 2.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9612 -203.3046 -194.2087 -0.0082 -1.2262 0.0024

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