GENERAL INFO

Title: 000027830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 4 O 1
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: -448.355829614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1480 0.4509 -3.7919 4.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6892 -58.7530 -47.4273 6.9598 0.6812 1.5119

JOB |

Energies

Energy Value Units
SCF Done: -448.355839101 Eh
Zero-point correction 0.083497 Eh
Thermal correction to Energy 0.092751 Eh
Thermal correction to Enthalpy 0.093695 Eh
Thermal correction to Gibbs Free Energy 0.047743 Eh
Sum of electronic and zero-point Energies -448.272342 Eh
Sum of electronic and thermal Energies -448.263088 Eh
Sum of electronic and thermal Enthalpies -448.262144 Eh
Sum of electronic and thermal Free Energies -448.308097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2932 -1.1632 3.5473 4.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9976 -58.1898 -48.6664 -5.9140 -2.5158 -1.1235

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