GENERAL INFO

Title: 000148896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79890
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: -244.311952064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0185 -1.5953 -0.8375 2.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4841 -29.6894 -33.8091 -0.3523 -4.5945 0.6938

JOB |

Energies

Energy Value Units
SCF Done: -244.311946056 Eh
Zero-point correction 0.100193 Eh
Thermal correction to Energy 0.106858 Eh
Thermal correction to Enthalpy 0.107802 Eh
Thermal correction to Gibbs Free Energy 0.070917 Eh
Sum of electronic and zero-point Energies -244.211753 Eh
Sum of electronic and thermal Energies -244.205088 Eh
Sum of electronic and thermal Enthalpies -244.204144 Eh
Sum of electronic and thermal Free Energies -244.241029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1683 1.5265 0.7671 2.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8089 -29.6549 -33.7425 1.1725 4.7422 0.8943

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