GENERAL INFO

Title: 000282539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180743
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: -644.642469541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8015 2.5378 1.8784 6.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8392 -84.1095 -87.3460 15.1675 7.8232 -1.5171

JOB |

Energies

Energy Value Units
SCF Done: -644.642488040 Eh
Zero-point correction 0.226860 Eh
Thermal correction to Energy 0.241108 Eh
Thermal correction to Enthalpy 0.242052 Eh
Thermal correction to Gibbs Free Energy 0.184184 Eh
Sum of electronic and zero-point Energies -644.415628 Eh
Sum of electronic and thermal Energies -644.401380 Eh
Sum of electronic and thermal Enthalpies -644.400436 Eh
Sum of electronic and thermal Free Energies -644.458304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8353 -2.9742 -0.8522 6.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0956 -85.2788 -85.4726 -16.7171 -4.6042 -0.2576

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