GENERAL INFO

Title: 000088500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56439
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: -417.631927774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 -0.9067 -0.0729 1.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9734 -48.7732 -55.5734 8.6089 0.9968 -1.2890

JOB |

Energies

Energy Value Units
SCF Done: -417.631935861 Eh
Zero-point correction 0.133866 Eh
Thermal correction to Energy 0.142721 Eh
Thermal correction to Enthalpy 0.143665 Eh
Thermal correction to Gibbs Free Energy 0.100385 Eh
Sum of electronic and zero-point Energies -417.498070 Eh
Sum of electronic and thermal Energies -417.489215 Eh
Sum of electronic and thermal Enthalpies -417.488271 Eh
Sum of electronic and thermal Free Energies -417.531551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8125 0.9002 0.0150 1.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8271 -49.2413 -55.3620 -8.5719 -0.4607 -1.6728

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