GENERAL INFO

Title: 000197031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -244.276757990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4839 0.0726 -0.2793 1.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2882 -31.3978 -31.5764 -2.6528 -0.2702 0.1731

JOB |

Energies

Energy Value Units
SCF Done: -244.276756580 Eh
Zero-point correction 0.098766 Eh
Thermal correction to Energy 0.105454 Eh
Thermal correction to Enthalpy 0.106399 Eh
Thermal correction to Gibbs Free Energy 0.068720 Eh
Sum of electronic and zero-point Energies -244.177990 Eh
Sum of electronic and thermal Energies -244.171302 Eh
Sum of electronic and thermal Enthalpies -244.170358 Eh
Sum of electronic and thermal Free Energies -244.208037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4907 0.1447 0.2047 1.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1826 -31.5645 -31.5514 2.4011 -0.3244 -0.0702

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