GENERAL INFO

Title: 000253224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158452
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: -644.711966735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8281 -10.3974 0.0093 10.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8801 -87.8797 -85.4691 -16.3425 0.0112 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -644.711967480 Eh
Zero-point correction 0.225209 Eh
Thermal correction to Energy 0.240508 Eh
Thermal correction to Enthalpy 0.241453 Eh
Thermal correction to Gibbs Free Energy 0.180619 Eh
Sum of electronic and zero-point Energies -644.486759 Eh
Sum of electronic and thermal Energies -644.471459 Eh
Sum of electronic and thermal Enthalpies -644.470515 Eh
Sum of electronic and thermal Free Energies -644.531349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6156 -10.4325 -0.0027 10.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6284 -90.2981 -85.4690 17.3443 0.0007 0.0009

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