GENERAL INFO

Title: 000272899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4O
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: -606.742800290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9591 -4.1074 -0.1157 5.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7852 -63.8209 -81.7723 -1.0811 0.5883 1.2771

JOB |

Energies

Energy Value Units
SCF Done: -606.742785215 Eh
Zero-point correction 0.223146 Eh
Thermal correction to Energy 0.237483 Eh
Thermal correction to Enthalpy 0.238428 Eh
Thermal correction to Gibbs Free Energy 0.179957 Eh
Sum of electronic and zero-point Energies -606.519639 Eh
Sum of electronic and thermal Energies -606.505302 Eh
Sum of electronic and thermal Enthalpies -606.504358 Eh
Sum of electronic and thermal Free Energies -606.562828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1179 -3.9302 -0.6880 5.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3985 -64.1417 -81.4474 0.5071 0.6679 2.6288

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