GENERAL INFO

Title: 000137078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4
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: -374.451491734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0275 1.2606 1.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3174 -59.2868 -45.6237 -0.0537 0.0130 -0.0225

JOB |

Energies

Energy Value Units
SCF Done: -374.451491744 Eh
Zero-point correction 0.102060 Eh
Thermal correction to Energy 0.110179 Eh
Thermal correction to Enthalpy 0.111123 Eh
Thermal correction to Gibbs Free Energy 0.068283 Eh
Sum of electronic and zero-point Energies -374.349432 Eh
Sum of electronic and thermal Energies -374.341313 Eh
Sum of electronic and thermal Enthalpies -374.340369 Eh
Sum of electronic and thermal Free Energies -374.383209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0298 1.2606 1.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3174 -59.2869 -45.3429 -0.0480 -0.0132 -0.0072

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