GENERAL INFO

Title: 000142385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76435
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: -603.457944820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6404 -0.0285 -0.0020 1.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4085 -58.5482 -68.0618 -5.8166 -0.0055 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -603.457942044 Eh
Zero-point correction 0.103544 Eh
Thermal correction to Energy 0.112281 Eh
Thermal correction to Enthalpy 0.113226 Eh
Thermal correction to Gibbs Free Energy 0.068895 Eh
Sum of electronic and zero-point Energies -603.354398 Eh
Sum of electronic and thermal Energies -603.345661 Eh
Sum of electronic and thermal Enthalpies -603.344716 Eh
Sum of electronic and thermal Free Energies -603.389047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6405 0.0225 0.0020 1.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2592 -58.5062 -68.0617 5.6728 0.0053 0.0001

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