GENERAL INFO

Title: 000076758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 O 3
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: -603.466408321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0886 6.7556 0.0060 6.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0557 -58.0330 -68.0483 -2.1446 -0.0118 -0.0164

JOB |

Energies

Energy Value Units
SCF Done: -603.466409919 Eh
Zero-point correction 0.101598 Eh
Thermal correction to Energy 0.110757 Eh
Thermal correction to Enthalpy 0.111702 Eh
Thermal correction to Gibbs Free Energy 0.066857 Eh
Sum of electronic and zero-point Energies -603.364812 Eh
Sum of electronic and thermal Energies -603.355653 Eh
Sum of electronic and thermal Enthalpies -603.354708 Eh
Sum of electronic and thermal Free Energies -603.399552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1202 6.7551 -0.0041 6.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0443 -58.1286 -68.0483 1.1099 -0.0102 0.0185

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