GENERAL INFO

Title: 000272500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2
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: -492.728512059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9489 -59.0255 -66.2170 0.0056 20.8322 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -492.728511808 Eh
Zero-point correction 0.136341 Eh
Thermal correction to Energy 0.148071 Eh
Thermal correction to Enthalpy 0.149015 Eh
Thermal correction to Gibbs Free Energy 0.096252 Eh
Sum of electronic and zero-point Energies -492.592170 Eh
Sum of electronic and thermal Energies -492.580441 Eh
Sum of electronic and thermal Enthalpies -492.579497 Eh
Sum of electronic and thermal Free Energies -492.632260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4187 -64.7472 -59.0251 -21.7572 0.0000 0.0002

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