GENERAL INFO

Title: 000273275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4O2
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: -524.843063388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8171 -3.7560 -0.3743 4.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7216 -65.8685 -55.1217 -7.2086 -0.6195 -1.4718

JOB |

Energies

Energy Value Units
SCF Done: -524.843045055 Eh
Zero-point correction 0.116070 Eh
Thermal correction to Energy 0.124809 Eh
Thermal correction to Enthalpy 0.125753 Eh
Thermal correction to Gibbs Free Energy 0.081258 Eh
Sum of electronic and zero-point Energies -524.726975 Eh
Sum of electronic and thermal Energies -524.718236 Eh
Sum of electronic and thermal Enthalpies -524.717292 Eh
Sum of electronic and thermal Free Energies -524.761787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0757 -3.5671 -0.0064 4.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5503 -67.5880 -54.9348 6.2883 0.0135 0.0048

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