GENERAL INFO

Title: 000147025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 2
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: -570.051587396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7121 3.2608 0.8102 3.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6665 -67.3273 -73.4137 4.8857 3.5395 3.9555

JOB |

Energies

Energy Value Units
SCF Done: -570.051580719 Eh
Zero-point correction 0.172191 Eh
Thermal correction to Energy 0.183590 Eh
Thermal correction to Enthalpy 0.184534 Eh
Thermal correction to Gibbs Free Energy 0.134454 Eh
Sum of electronic and zero-point Energies -569.879390 Eh
Sum of electronic and thermal Energies -569.867991 Eh
Sum of electronic and thermal Enthalpies -569.867047 Eh
Sum of electronic and thermal Free Energies -569.917126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7622 3.2636 -0.6804 3.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9952 -67.2075 -73.8805 -4.4104 2.5702 -3.4140

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