GENERAL INFO

Title: 000230122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O4
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: -681.160516547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8335 -0.2674 -3.4855 3.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3696 -83.5786 -70.7550 1.9825 -3.1632 1.0120

JOB |

Energies

Energy Value Units
SCF Done: -681.160546926 Eh
Zero-point correction 0.153591 Eh
Thermal correction to Energy 0.165538 Eh
Thermal correction to Enthalpy 0.166482 Eh
Thermal correction to Gibbs Free Energy 0.114559 Eh
Sum of electronic and zero-point Energies -681.006956 Eh
Sum of electronic and thermal Energies -680.995009 Eh
Sum of electronic and thermal Enthalpies -680.994065 Eh
Sum of electronic and thermal Free Energies -681.045988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8561 -0.0031 3.4908 3.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7527 -83.2976 -70.8833 0.0060 -3.0591 -0.0060

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