GENERAL INFO

Title: 000263944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O4
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: -697.061101755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7850 -5.7366 0.0044 9.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1090 -74.3760 -72.6764 -2.4415 -0.0051 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -697.061102012 Eh
Zero-point correction 0.139624 Eh
Thermal correction to Energy 0.151044 Eh
Thermal correction to Enthalpy 0.151988 Eh
Thermal correction to Gibbs Free Energy 0.100791 Eh
Sum of electronic and zero-point Energies -696.921478 Eh
Sum of electronic and thermal Energies -696.910058 Eh
Sum of electronic and thermal Enthalpies -696.909114 Eh
Sum of electronic and thermal Free Energies -696.960311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9943 5.4410 -0.0018 9.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8080 -73.7615 -72.6765 2.4544 0.0070 -0.0039

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