GENERAL INFO

Title: 000278770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175756
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: -530.827918703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4834 3.8604 -0.2234 4.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4411 -63.5825 -66.4086 6.6304 -0.9375 0.1093

JOB |

Energies

Energy Value Units
SCF Done: -530.827936851 Eh
Zero-point correction 0.144581 Eh
Thermal correction to Energy 0.154696 Eh
Thermal correction to Enthalpy 0.155640 Eh
Thermal correction to Gibbs Free Energy 0.108692 Eh
Sum of electronic and zero-point Energies -530.683356 Eh
Sum of electronic and thermal Energies -530.673241 Eh
Sum of electronic and thermal Enthalpies -530.672297 Eh
Sum of electronic and thermal Free Energies -530.719245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5777 3.8047 -0.0049 4.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8001 -64.1143 -66.3420 -7.0492 0.0249 0.0087

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