GENERAL INFO

Title: 000078419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 O 4
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: -678.672026619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4074 5.1906 0.0006 5.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5392 -67.2946 -73.1004 -8.8817 -0.0029 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -678.672028102 Eh
Zero-point correction 0.109059 Eh
Thermal correction to Energy 0.118732 Eh
Thermal correction to Enthalpy 0.119676 Eh
Thermal correction to Gibbs Free Energy 0.073291 Eh
Sum of electronic and zero-point Energies -678.562969 Eh
Sum of electronic and thermal Energies -678.553296 Eh
Sum of electronic and thermal Enthalpies -678.552352 Eh
Sum of electronic and thermal Free Energies -678.598737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4315 5.1794 0.0006 5.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3795 -67.3283 -73.1005 -9.1428 -0.0030 0.0006

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