GENERAL INFO

Title: 000136241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -411.363738119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6490 -1.9553 0.0000 2.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2007 -51.3981 -52.8017 3.9070 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -411.363734825 Eh
Zero-point correction 0.091294 Eh
Thermal correction to Energy 0.097119 Eh
Thermal correction to Enthalpy 0.098063 Eh
Thermal correction to Gibbs Free Energy 0.061169 Eh
Sum of electronic and zero-point Energies -411.272440 Eh
Sum of electronic and thermal Energies -411.266616 Eh
Sum of electronic and thermal Enthalpies -411.265672 Eh
Sum of electronic and thermal Free Energies -411.302566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6959 -1.9391 0.0000 2.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0160 -51.6314 -52.8018 -3.9313 -0.0002 -0.0001

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