GENERAL INFO

Title: 000121018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -438.196809736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7380 -3.1919 -0.0005 3.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4080 -53.6637 -64.5071 1.4139 -0.0004 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -438.196815171 Eh
Zero-point correction 0.194561 Eh
Thermal correction to Energy 0.205094 Eh
Thermal correction to Enthalpy 0.206038 Eh
Thermal correction to Gibbs Free Energy 0.158113 Eh
Sum of electronic and zero-point Energies -438.002254 Eh
Sum of electronic and thermal Energies -437.991721 Eh
Sum of electronic and thermal Enthalpies -437.990777 Eh
Sum of electronic and thermal Free Energies -438.038702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7861 3.1652 0.0013 3.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6831 -53.6586 -64.5072 -1.1412 -0.0018 0.0047

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