GENERAL INFO

Title: 000284756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N5
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: -429.747844882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1094 -3.1741 -0.4056 7.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0613 -50.1662 -51.5435 1.5706 0.7215 0.3325

JOB |

Energies

Energy Value Units
SCF Done: -429.747850948 Eh
Zero-point correction 0.121450 Eh
Thermal correction to Energy 0.130054 Eh
Thermal correction to Enthalpy 0.130998 Eh
Thermal correction to Gibbs Free Energy 0.087794 Eh
Sum of electronic and zero-point Energies -429.626401 Eh
Sum of electronic and thermal Energies -429.617797 Eh
Sum of electronic and thermal Enthalpies -429.616853 Eh
Sum of electronic and thermal Free Energies -429.660057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3809 2.4051 -0.7220 7.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9835 -50.0511 -51.8136 -0.6622 1.3014 0.3876

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