GENERAL INFO

Title: 000137254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71141
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: -320.435326157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2335 -1.0846 0.0004 1.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3734 -40.1186 -45.6383 1.0337 -0.0013 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -320.435326681 Eh
Zero-point correction 0.112681 Eh
Thermal correction to Energy 0.119972 Eh
Thermal correction to Enthalpy 0.120916 Eh
Thermal correction to Gibbs Free Energy 0.081522 Eh
Sum of electronic and zero-point Energies -320.322646 Eh
Sum of electronic and thermal Energies -320.315355 Eh
Sum of electronic and thermal Enthalpies -320.314411 Eh
Sum of electronic and thermal Free Energies -320.353805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2384 1.0836 0.0004 1.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3690 -40.1154 -45.6383 0.9623 0.0013 0.0000

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