GENERAL INFO

Title: 000243169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O3
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: -605.882605685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4842 1.9522 0.0003 4.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5215 -68.1538 -68.8829 -8.2730 -0.0009 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -605.882624795 Eh
Zero-point correction 0.146799 Eh
Thermal correction to Energy 0.157205 Eh
Thermal correction to Enthalpy 0.158149 Eh
Thermal correction to Gibbs Free Energy 0.110721 Eh
Sum of electronic and zero-point Energies -605.735826 Eh
Sum of electronic and thermal Energies -605.725420 Eh
Sum of electronic and thermal Enthalpies -605.724475 Eh
Sum of electronic and thermal Free Energies -605.771904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4369 2.0576 0.0003 4.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2491 -68.5166 -68.8832 -8.4321 -0.0010 0.0011

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