GENERAL INFO

Title: 000079118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -243.079438287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7569 -1.4614 -0.0023 3.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0807 -29.8662 -29.3854 1.3115 -0.0019 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -243.079438409 Eh
Zero-point correction 0.076588 Eh
Thermal correction to Energy 0.082353 Eh
Thermal correction to Enthalpy 0.083297 Eh
Thermal correction to Gibbs Free Energy 0.047571 Eh
Sum of electronic and zero-point Energies -243.002850 Eh
Sum of electronic and thermal Energies -242.997085 Eh
Sum of electronic and thermal Enthalpies -242.996141 Eh
Sum of electronic and thermal Free Energies -243.031867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7941 1.3889 0.0041 3.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8541 -29.9897 -29.3855 1.1573 0.0123 -0.0110

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