GENERAL INFO

Title: 000249778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4
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: -411.347744455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5556 4.5702 0.0010 5.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0558 -44.1811 -52.8701 2.1728 0.0028 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -411.347744375 Eh
Zero-point correction 0.090540 Eh
Thermal correction to Energy 0.096484 Eh
Thermal correction to Enthalpy 0.097428 Eh
Thermal correction to Gibbs Free Energy 0.060303 Eh
Sum of electronic and zero-point Energies -411.257204 Eh
Sum of electronic and thermal Energies -411.251261 Eh
Sum of electronic and thermal Enthalpies -411.250316 Eh
Sum of electronic and thermal Free Energies -411.287441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5685 4.5630 0.0010 5.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1080 -44.4483 -52.8701 2.2283 0.0026 0.0004

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