GENERAL INFO

Title: 000091489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59042
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: -524.813386522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5479 -7.6879 -0.0672 8.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2501 -57.4736 -58.9825 7.5050 0.0567 0.4066

JOB |

Energies

Energy Value Units
SCF Done: -524.813390575 Eh
Zero-point correction 0.113161 Eh
Thermal correction to Energy 0.123598 Eh
Thermal correction to Enthalpy 0.124542 Eh
Thermal correction to Gibbs Free Energy 0.075903 Eh
Sum of electronic and zero-point Energies -524.700229 Eh
Sum of electronic and thermal Energies -524.689793 Eh
Sum of electronic and thermal Enthalpies -524.688849 Eh
Sum of electronic and thermal Free Energies -524.737487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8075 -7.5286 0.0167 8.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9776 -58.1440 -58.9836 6.5306 0.0670 -0.0259

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