GENERAL INFO

Title: 000096633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 5 S 1
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: -1344.27846615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 2.5761 -3.0314 3.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5053 -142.3370 -112.7158 0.0052 -0.0017 -5.0746

JOB |

Energies

Energy Value Units
SCF Done: -1344.27833168 Eh
Zero-point correction 0.183633 Eh
Thermal correction to Energy 0.201093 Eh
Thermal correction to Enthalpy 0.202037 Eh
Thermal correction to Gibbs Free Energy 0.135190 Eh
Sum of electronic and zero-point Energies -1344.094699 Eh
Sum of electronic and thermal Energies -1344.077239 Eh
Sum of electronic and thermal Enthalpies -1344.076295 Eh
Sum of electronic and thermal Free Energies -1344.143142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 2.0266 3.4231 3.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5069 -143.6562 -112.0156 0.0038 0.0051 -0.5923

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