GENERAL INFO

Title: 000117601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 1
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: -417.628572658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5829 -0.4004 -0.6951 3.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7747 -60.5038 -54.1208 4.9915 -2.4398 0.0499

JOB |

Energies

Energy Value Units
SCF Done: -417.628578043 Eh
Zero-point correction 0.134967 Eh
Thermal correction to Energy 0.143202 Eh
Thermal correction to Enthalpy 0.144146 Eh
Thermal correction to Gibbs Free Energy 0.101710 Eh
Sum of electronic and zero-point Energies -417.493611 Eh
Sum of electronic and thermal Energies -417.485376 Eh
Sum of electronic and thermal Enthalpies -417.484432 Eh
Sum of electronic and thermal Free Energies -417.526868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5763 -0.2487 0.7930 3.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5582 -60.2125 -54.1719 -5.5845 -2.0282 0.7706

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