GENERAL INFO

Title: 000007939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5702
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: -358.526545307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6029 -0.3880 0.0007 0.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7121 -44.4141 -49.7621 -6.3893 0.0028 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -358.526543932 Eh
Zero-point correction 0.118922 Eh
Thermal correction to Energy 0.126350 Eh
Thermal correction to Enthalpy 0.127294 Eh
Thermal correction to Gibbs Free Energy 0.086307 Eh
Sum of electronic and zero-point Energies -358.407622 Eh
Sum of electronic and thermal Energies -358.400194 Eh
Sum of electronic and thermal Enthalpies -358.399249 Eh
Sum of electronic and thermal Free Energies -358.440237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6063 -0.3826 -0.0007 0.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8434 -44.3375 -49.7621 6.4827 0.0028 0.0015

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