GENERAL INFO

Title: 000260570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159405
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: -606.620129664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2763 3.0144 2.1399 4.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2924 -76.0297 -76.5644 -5.5407 -3.6591 -1.9716

JOB |

Energies

Energy Value Units
SCF Done: -606.620111752 Eh
Zero-point correction 0.222804 Eh
Thermal correction to Energy 0.236594 Eh
Thermal correction to Enthalpy 0.237538 Eh
Thermal correction to Gibbs Free Energy 0.180792 Eh
Sum of electronic and zero-point Energies -606.397308 Eh
Sum of electronic and thermal Energies -606.383518 Eh
Sum of electronic and thermal Enthalpies -606.382574 Eh
Sum of electronic and thermal Free Energies -606.439320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0862 -3.7783 0.4740 4.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2252 -79.5633 -74.5143 6.4046 -1.2237 0.1380

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