GENERAL INFO

Title: 000093368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 5 O 9 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: -2246.68712578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4886 1.2791 1.6517 2.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9504 -201.7828 -181.7149 2.6721 -12.3873 -0.9662

JOB |

Energies

Energy Value Units
SCF Done: -2246.68707973 Eh
Zero-point correction 0.254447 Eh
Thermal correction to Energy 0.283425 Eh
Thermal correction to Enthalpy 0.284369 Eh
Thermal correction to Gibbs Free Energy 0.193440 Eh
Sum of electronic and zero-point Energies -2246.432633 Eh
Sum of electronic and thermal Energies -2246.403655 Eh
Sum of electronic and thermal Enthalpies -2246.402711 Eh
Sum of electronic and thermal Free Energies -2246.493640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8054 -0.7582 1.6558 2.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6726 -197.8959 -182.4822 10.1596 10.8761 4.7448

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