GENERAL INFO

Title: 000014211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 4
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: -493.455034070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9746 -6.0352 1.5753 6.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8445 -65.3150 -67.1328 13.1535 -2.2595 -3.6271

JOB |

Energies

Energy Value Units
SCF Done: -493.455018036 Eh
Zero-point correction 0.209384 Eh
Thermal correction to Energy 0.223002 Eh
Thermal correction to Enthalpy 0.223946 Eh
Thermal correction to Gibbs Free Energy 0.169539 Eh
Sum of electronic and zero-point Energies -493.245634 Eh
Sum of electronic and thermal Energies -493.232016 Eh
Sum of electronic and thermal Enthalpies -493.231072 Eh
Sum of electronic and thermal Free Energies -493.285479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7690 6.1998 1.2832 6.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0287 -65.8206 -68.0533 14.7728 1.8041 1.9996

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