GENERAL INFO

Title: 000192500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114584
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: -493.746911814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5815 2.6552 0.0000 2.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7904 -52.7035 -67.9316 12.6978 -0.0005 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -493.746915651 Eh
Zero-point correction 0.146789 Eh
Thermal correction to Energy 0.155876 Eh
Thermal correction to Enthalpy 0.156820 Eh
Thermal correction to Gibbs Free Energy 0.113005 Eh
Sum of electronic and zero-point Energies -493.600127 Eh
Sum of electronic and thermal Energies -493.591040 Eh
Sum of electronic and thermal Enthalpies -493.590096 Eh
Sum of electronic and thermal Free Energies -493.633910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6289 2.6444 0.0000 2.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2388 -53.3068 -67.9317 -12.9991 -0.0005 -0.0008

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