GENERAL INFO

Title: 000096930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 O 2
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: -656.243616501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5502 0.1020 0.0001 1.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0868 -85.2829 -73.4465 -7.3485 0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -656.243612743 Eh
Zero-point correction 0.143700 Eh
Thermal correction to Energy 0.155177 Eh
Thermal correction to Enthalpy 0.156121 Eh
Thermal correction to Gibbs Free Energy 0.105940 Eh
Sum of electronic and zero-point Energies -656.099913 Eh
Sum of electronic and thermal Energies -656.088436 Eh
Sum of electronic and thermal Enthalpies -656.087492 Eh
Sum of electronic and thermal Free Energies -656.137673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5360 -0.2337 0.0001 1.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8827 -86.4508 -73.4472 -6.3541 -0.0010 0.0001

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