GENERAL INFO

Title: 000232188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O
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: -644.785639576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5848 0.8567 -1.0134 2.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0523 -75.9280 -86.7090 1.0006 3.8935 -2.2934

JOB |

Energies

Energy Value Units
SCF Done: -644.785638165 Eh
Zero-point correction 0.231730 Eh
Thermal correction to Energy 0.245116 Eh
Thermal correction to Enthalpy 0.246060 Eh
Thermal correction to Gibbs Free Energy 0.192563 Eh
Sum of electronic and zero-point Energies -644.553908 Eh
Sum of electronic and thermal Energies -644.540523 Eh
Sum of electronic and thermal Enthalpies -644.539578 Eh
Sum of electronic and thermal Free Energies -644.593076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5737 0.8796 1.0219 2.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8432 -75.8731 -86.7431 -1.0883 3.9842 2.0502

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