GENERAL INFO

Title: 000010111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7851
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: -244.340208308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3004 -2.8964 0.0018 3.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7242 -27.5205 -34.6417 1.7191 0.0021 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -244.340198552 Eh
Zero-point correction 0.099633 Eh
Thermal correction to Energy 0.105991 Eh
Thermal correction to Enthalpy 0.106935 Eh
Thermal correction to Gibbs Free Energy 0.070528 Eh
Sum of electronic and zero-point Energies -244.240565 Eh
Sum of electronic and thermal Energies -244.234208 Eh
Sum of electronic and thermal Enthalpies -244.233264 Eh
Sum of electronic and thermal Free Energies -244.269671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1357 3.0199 -0.0018 3.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6263 -28.1261 -34.6416 -1.6492 -0.0016 -0.0035

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