GENERAL INFO

Title: 000142160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76605
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: -417.520866603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9399 0.6031 2.3028 5.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6920 -49.4813 -51.5642 -1.2265 -4.5284 -0.7725

JOB |

Energies

Energy Value Units
SCF Done: -417.520804541 Eh
Zero-point correction 0.135972 Eh
Thermal correction to Energy 0.142685 Eh
Thermal correction to Enthalpy 0.143629 Eh
Thermal correction to Gibbs Free Energy 0.105217 Eh
Sum of electronic and zero-point Energies -417.384832 Eh
Sum of electronic and thermal Energies -417.378120 Eh
Sum of electronic and thermal Enthalpies -417.377176 Eh
Sum of electronic and thermal Free Energies -417.415587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8542 0.6355 2.4698 5.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4454 -49.2897 -52.2268 1.0247 5.0416 -0.4975

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