GENERAL INFO

Title: 000011174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -409.397875750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0900 -2.5589 0.7169 8.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4883 -38.3913 -41.7572 -0.7626 -0.2574 -0.3942

JOB |

Energies

Energy Value Units
SCF Done: -409.397865231 Eh
Zero-point correction 0.075169 Eh
Thermal correction to Energy 0.082095 Eh
Thermal correction to Enthalpy 0.083039 Eh
Thermal correction to Gibbs Free Energy 0.044111 Eh
Sum of electronic and zero-point Energies -409.322697 Eh
Sum of electronic and thermal Energies -409.315770 Eh
Sum of electronic and thermal Enthalpies -409.314826 Eh
Sum of electronic and thermal Free Energies -409.353755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4171 1.2893 0.0067 8.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4607 -38.4950 -41.7566 0.3269 -0.0266 0.0049

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