GENERAL INFO

Title: 000243387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N5O4
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: -1034.66097790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3923 2.7112 -0.0024 7.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2966 -134.9077 -119.1451 4.4033 -0.0110 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -1034.66097504 Eh
Zero-point correction 0.184715 Eh
Thermal correction to Energy 0.200874 Eh
Thermal correction to Enthalpy 0.201818 Eh
Thermal correction to Gibbs Free Energy 0.138930 Eh
Sum of electronic and zero-point Energies -1034.476260 Eh
Sum of electronic and thermal Energies -1034.460101 Eh
Sum of electronic and thermal Enthalpies -1034.459157 Eh
Sum of electronic and thermal Free Energies -1034.522045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4106 -2.6607 -0.0001 7.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0026 -134.8568 -119.1451 -4.6648 0.0074 0.0060

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