GENERAL INFO

Title: 000192801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114444
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: -243.086547726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5810 -0.9588 -0.1044 1.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6278 -24.3093 -29.0956 -0.3755 1.1131 -3.0643

JOB |

Energies

Energy Value Units
SCF Done: -243.086555098 Eh
Zero-point correction 0.080126 Eh
Thermal correction to Energy 0.084495 Eh
Thermal correction to Enthalpy 0.085439 Eh
Thermal correction to Gibbs Free Energy 0.053129 Eh
Sum of electronic and zero-point Energies -243.006429 Eh
Sum of electronic and thermal Energies -243.002060 Eh
Sum of electronic and thermal Enthalpies -243.001116 Eh
Sum of electronic and thermal Free Energies -243.033426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8628 1.6385 0.0266 1.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2840 -35.7464 -29.3196 0.0554 -3.1893 -1.3140

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