GENERAL INFO

Title: 000009956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7960
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: -358.522979008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5859 2.2898 -0.1625 3.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6419 -41.9096 -51.5272 -1.3344 -0.4698 1.9100

JOB |

Energies

Energy Value Units
SCF Done: -358.522980499 Eh
Zero-point correction 0.120191 Eh
Thermal correction to Energy 0.127268 Eh
Thermal correction to Enthalpy 0.128212 Eh
Thermal correction to Gibbs Free Energy 0.089512 Eh
Sum of electronic and zero-point Energies -358.402789 Eh
Sum of electronic and thermal Energies -358.395713 Eh
Sum of electronic and thermal Enthalpies -358.394768 Eh
Sum of electronic and thermal Free Energies -358.433469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5600 2.3221 0.1047 3.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1457 -42.0371 -51.5368 1.6041 -0.1275 -1.9472

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