GENERAL INFO

Title: 000193965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115692
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: -417.622452922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7934 -2.6201 -0.0089 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7630 -48.0678 -53.7817 2.4034 -0.0093 0.0189

JOB |

Energies

Energy Value Units
SCF Done: -417.622453499 Eh
Zero-point correction 0.133702 Eh
Thermal correction to Energy 0.141682 Eh
Thermal correction to Enthalpy 0.142627 Eh
Thermal correction to Gibbs Free Energy 0.101083 Eh
Sum of electronic and zero-point Energies -417.488751 Eh
Sum of electronic and thermal Energies -417.480771 Eh
Sum of electronic and thermal Enthalpies -417.479827 Eh
Sum of electronic and thermal Free Energies -417.521370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8097 2.6027 0.0027 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7888 -48.2600 -53.7817 -2.4547 0.0182 0.0050

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