GENERAL INFO

Title: 000148506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -429.843684443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3624 -0.7483 -0.0067 1.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2844 -46.6349 -54.6689 -4.7754 0.0297 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -429.843687429 Eh
Zero-point correction 0.123676 Eh
Thermal correction to Energy 0.131782 Eh
Thermal correction to Enthalpy 0.132726 Eh
Thermal correction to Gibbs Free Energy 0.091553 Eh
Sum of electronic and zero-point Energies -429.720011 Eh
Sum of electronic and thermal Energies -429.711905 Eh
Sum of electronic and thermal Enthalpies -429.710961 Eh
Sum of electronic and thermal Free Energies -429.752135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3303 0.8042 0.0069 1.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1870 -46.9726 -54.6688 4.5437 -0.0234 0.0200

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