GENERAL INFO

Title: 000283574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178356
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: -524.901796117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2362 -0.6004 0.0101 1.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1519 -35.3939 -61.3611 -15.1050 -0.0208 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -524.901787115 Eh
Zero-point correction 0.116820 Eh
Thermal correction to Energy 0.126544 Eh
Thermal correction to Enthalpy 0.127488 Eh
Thermal correction to Gibbs Free Energy 0.081533 Eh
Sum of electronic and zero-point Energies -524.784967 Eh
Sum of electronic and thermal Energies -524.775244 Eh
Sum of electronic and thermal Enthalpies -524.774299 Eh
Sum of electronic and thermal Free Energies -524.820254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2127 0.6465 0.0104 1.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9502 -36.6006 -61.3609 -16.6044 0.0153 0.0146

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