GENERAL INFO

Title: 000077201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4 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: -524.830574538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1795 -0.9662 0.0000 0.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0883 -57.0761 -58.5268 -1.0704 0.0035 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -524.830578120 Eh
Zero-point correction 0.115336 Eh
Thermal correction to Energy 0.125091 Eh
Thermal correction to Enthalpy 0.126035 Eh
Thermal correction to Gibbs Free Energy 0.079880 Eh
Sum of electronic and zero-point Energies -524.715242 Eh
Sum of electronic and thermal Energies -524.705487 Eh
Sum of electronic and thermal Enthalpies -524.704543 Eh
Sum of electronic and thermal Free Energies -524.750698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1936 -0.9635 0.0000 0.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0394 -57.2564 -58.5268 0.8596 0.0035 -0.0005

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