GENERAL INFO

Title: 000234555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O2
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: -530.834051241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6647 -4.6066 -0.0007 4.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6558 -66.5125 -66.1653 5.1673 -0.0012 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -530.834051549 Eh
Zero-point correction 0.144885 Eh
Thermal correction to Energy 0.155036 Eh
Thermal correction to Enthalpy 0.155980 Eh
Thermal correction to Gibbs Free Energy 0.108357 Eh
Sum of electronic and zero-point Energies -530.689167 Eh
Sum of electronic and thermal Energies -530.679016 Eh
Sum of electronic and thermal Enthalpies -530.678072 Eh
Sum of electronic and thermal Free Energies -530.725694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6567 -4.6095 0.0007 4.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1606 -66.5554 -66.1653 -5.8697 -0.0010 0.0003

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