GENERAL INFO

Title: 000139001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -320.451757868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5571 1.2164 -0.0008 2.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7935 -43.7818 -42.4035 -5.2554 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -320.451762804 Eh
Zero-point correction 0.112347 Eh
Thermal correction to Energy 0.118744 Eh
Thermal correction to Enthalpy 0.119688 Eh
Thermal correction to Gibbs Free Energy 0.081321 Eh
Sum of electronic and zero-point Energies -320.339416 Eh
Sum of electronic and thermal Energies -320.333019 Eh
Sum of electronic and thermal Enthalpies -320.332075 Eh
Sum of electronic and thermal Free Energies -320.370442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5944 1.1346 0.0008 2.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5972 -44.1081 -42.4034 4.8642 -0.0006 -0.0001

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