GENERAL INFO

Title: 000145107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3
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: -358.439435937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3092 2.3286 -0.0003 6.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6437 -46.6041 -46.9573 -1.9823 0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -358.439452306 Eh
Zero-point correction 0.115022 Eh
Thermal correction to Energy 0.122774 Eh
Thermal correction to Enthalpy 0.123719 Eh
Thermal correction to Gibbs Free Energy 0.082920 Eh
Sum of electronic and zero-point Energies -358.324431 Eh
Sum of electronic and thermal Energies -358.316678 Eh
Sum of electronic and thermal Enthalpies -358.315734 Eh
Sum of electronic and thermal Free Energies -358.356533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1916 2.6254 0.0003 6.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9667 -46.8879 -46.9573 2.7259 0.0005 -0.0003

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