GENERAL INFO

Title: 000011149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7431
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: -494.959419279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2093 -4.9056 -0.0885 5.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1971 -57.3139 -68.1873 -6.1311 1.8933 4.1091

JOB |

Energies

Energy Value Units
SCF Done: -494.959455260 Eh
Zero-point correction 0.168885 Eh
Thermal correction to Energy 0.179506 Eh
Thermal correction to Enthalpy 0.180450 Eh
Thermal correction to Gibbs Free Energy 0.132330 Eh
Sum of electronic and zero-point Energies -494.790570 Eh
Sum of electronic and thermal Energies -494.779949 Eh
Sum of electronic and thermal Enthalpies -494.779005 Eh
Sum of electronic and thermal Free Energies -494.827125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9741 4.9579 0.0728 5.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4176 -58.2591 -68.4352 -5.6822 -1.9229 -3.7131

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