GENERAL INFO

Title: 000133794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68151
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: -570.064641539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8954 0.0001 0.0004 0.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5271 -66.5704 -73.4840 -0.0001 -0.0018 1.6733

JOB |

Energies

Energy Value Units
SCF Done: -570.064642836 Eh
Zero-point correction 0.174710 Eh
Thermal correction to Energy 0.185401 Eh
Thermal correction to Enthalpy 0.186345 Eh
Thermal correction to Gibbs Free Energy 0.139230 Eh
Sum of electronic and zero-point Energies -569.889933 Eh
Sum of electronic and thermal Energies -569.879242 Eh
Sum of electronic and thermal Enthalpies -569.878298 Eh
Sum of electronic and thermal Free Energies -569.925413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8954 -0.0001 0.0004 0.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5482 -66.5994 -73.4550 -0.0005 0.0000 -1.7319

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