GENERAL INFO

Title: 000087135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57121
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: -570.101314689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8714 -3.3582 0.0369 5.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8400 -57.2401 -74.4735 11.1351 -2.7341 3.1657

JOB |

Energies

Energy Value Units
SCF Done: -570.101314048 Eh
Zero-point correction 0.173433 Eh
Thermal correction to Energy 0.185182 Eh
Thermal correction to Enthalpy 0.186127 Eh
Thermal correction to Gibbs Free Energy 0.135771 Eh
Sum of electronic and zero-point Energies -569.927882 Eh
Sum of electronic and thermal Energies -569.916132 Eh
Sum of electronic and thermal Enthalpies -569.915188 Eh
Sum of electronic and thermal Free Energies -569.965543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8246 -3.3043 -0.8499 5.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6741 -56.2604 -75.3410 -10.3729 -3.4977 -0.1810

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