GENERAL INFO

Title: 000170446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 N 5
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: -465.452773739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8477 -3.9387 0.0012 9.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1802 -64.9660 -57.9323 -7.2617 0.0030 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -465.452770356 Eh
Zero-point correction 0.082714 Eh
Thermal correction to Energy 0.091624 Eh
Thermal correction to Enthalpy 0.092568 Eh
Thermal correction to Gibbs Free Energy 0.048706 Eh
Sum of electronic and zero-point Energies -465.370057 Eh
Sum of electronic and thermal Energies -465.361146 Eh
Sum of electronic and thermal Enthalpies -465.360202 Eh
Sum of electronic and thermal Free Energies -465.404065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9739 -3.6418 0.0012 9.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3721 -65.7037 -57.9323 -5.8805 0.0018 -0.0004

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