GENERAL INFO

Title: 000077200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -485.590181453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1944 -0.3995 0.0000 1.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5843 -51.6480 -52.5840 -0.2931 0.0019 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -485.590173799 Eh
Zero-point correction 0.087960 Eh
Thermal correction to Energy 0.095881 Eh
Thermal correction to Enthalpy 0.096825 Eh
Thermal correction to Gibbs Free Energy 0.055223 Eh
Sum of electronic and zero-point Energies -485.502213 Eh
Sum of electronic and thermal Energies -485.494293 Eh
Sum of electronic and thermal Enthalpies -485.493348 Eh
Sum of electronic and thermal Free Energies -485.534951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2033 -0.3716 0.0000 1.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5521 -51.6893 -52.5839 -0.0867 0.0021 -0.0024

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