GENERAL INFO

Title: 000078598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -493.729118158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4810 5.0470 0.0001 5.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4288 -51.8308 -67.9840 3.9900 -0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -493.729119449 Eh
Zero-point correction 0.147481 Eh
Thermal correction to Energy 0.156272 Eh
Thermal correction to Enthalpy 0.157216 Eh
Thermal correction to Gibbs Free Energy 0.113689 Eh
Sum of electronic and zero-point Energies -493.581638 Eh
Sum of electronic and thermal Energies -493.572848 Eh
Sum of electronic and thermal Enthalpies -493.571904 Eh
Sum of electronic and thermal Free Energies -493.615431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5817 -5.0164 0.0001 5.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8777 -52.4109 -67.9840 4.3752 0.0007 0.0001

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