GENERAL INFO

Title: 000202968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -494.954536865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5305 -1.4670 0.0005 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4253 -65.2240 -67.2756 -9.7740 0.0044 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -494.954532802 Eh
Zero-point correction 0.168577 Eh
Thermal correction to Energy 0.178097 Eh
Thermal correction to Enthalpy 0.179041 Eh
Thermal correction to Gibbs Free Energy 0.133228 Eh
Sum of electronic and zero-point Energies -494.785956 Eh
Sum of electronic and thermal Energies -494.776436 Eh
Sum of electronic and thermal Enthalpies -494.775492 Eh
Sum of electronic and thermal Free Energies -494.821305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4988 -1.4781 -0.0051 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8451 -65.5628 -67.2753 9.2538 0.0386 0.0326

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