GENERAL INFO

Title: 000212315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125450
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: -605.996140857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1681 6.4859 -1.2848 8.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0782 -63.2937 -71.7547 -15.2942 4.5438 -1.2167

JOB |

Energies

Energy Value Units
SCF Done: -605.996139364 Eh
Zero-point correction 0.148028 Eh
Thermal correction to Energy 0.159843 Eh
Thermal correction to Enthalpy 0.160787 Eh
Thermal correction to Gibbs Free Energy 0.108892 Eh
Sum of electronic and zero-point Energies -605.848112 Eh
Sum of electronic and thermal Energies -605.836297 Eh
Sum of electronic and thermal Enthalpies -605.835352 Eh
Sum of electronic and thermal Free Energies -605.887248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2117 6.4735 -1.1657 8.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8280 -64.4190 -71.4446 -15.4004 4.4721 -1.7319

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