GENERAL INFO

Title: 000153231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4 O 4 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: -1340.52811056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7405 1.3732 -1.0424 9.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3804 -131.2866 -125.8525 -7.2856 3.2862 7.8859

JOB |

Energies

Energy Value Units
SCF Done: -1340.52812119 Eh
Zero-point correction 0.187768 Eh
Thermal correction to Energy 0.204473 Eh
Thermal correction to Enthalpy 0.205417 Eh
Thermal correction to Gibbs Free Energy 0.139935 Eh
Sum of electronic and zero-point Energies -1340.340353 Eh
Sum of electronic and thermal Energies -1340.323648 Eh
Sum of electronic and thermal Enthalpies -1340.322704 Eh
Sum of electronic and thermal Free Energies -1340.388186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7263 -1.7843 0.2422 9.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7125 -137.0023 -120.1637 -6.8465 1.5748 0.3625

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