GENERAL INFO

Title: 000108823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85735
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: -494.967189347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7751 -0.1990 2.9176 5.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0624 -58.6527 -65.2651 -11.8419 4.5626 1.7322

JOB |

Energies

Energy Value Units
SCF Done: -494.967159663 Eh
Zero-point correction 0.169448 Eh
Thermal correction to Energy 0.179997 Eh
Thermal correction to Enthalpy 0.180942 Eh
Thermal correction to Gibbs Free Energy 0.132234 Eh
Sum of electronic and zero-point Energies -494.797711 Eh
Sum of electronic and thermal Energies -494.787162 Eh
Sum of electronic and thermal Enthalpies -494.786218 Eh
Sum of electronic and thermal Free Energies -494.834926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2781 -0.1033 1.8660 5.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0511 -57.1996 -63.1267 -10.3564 -0.8977 0.9873

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