GENERAL INFO

Title: 000285356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O4
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: -717.998070865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8564 1.5029 -2.1530 3.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6867 -84.0332 -77.6113 3.6694 -8.6275 -0.8528

JOB |

Energies

Energy Value Units
SCF Done: -717.998051131 Eh
Zero-point correction 0.136956 Eh
Thermal correction to Energy 0.148226 Eh
Thermal correction to Enthalpy 0.149170 Eh
Thermal correction to Gibbs Free Energy 0.097590 Eh
Sum of electronic and zero-point Energies -717.861095 Eh
Sum of electronic and thermal Energies -717.849825 Eh
Sum of electronic and thermal Enthalpies -717.848881 Eh
Sum of electronic and thermal Free Energies -717.900461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9022 1.7065 1.9522 3.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4073 -83.8816 -78.2320 -4.7701 -8.4720 1.3075

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