GENERAL INFO

Title: 000088877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -568.838365877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 1.1001 0.0745 1.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4035 -75.9683 -70.8121 -17.6290 -0.9173 -0.1173

JOB |

Energies

Energy Value Units
SCF Done: -568.838366513 Eh
Zero-point correction 0.148635 Eh
Thermal correction to Energy 0.158790 Eh
Thermal correction to Enthalpy 0.159734 Eh
Thermal correction to Gibbs Free Energy 0.112481 Eh
Sum of electronic and zero-point Energies -568.689732 Eh
Sum of electronic and thermal Energies -568.679577 Eh
Sum of electronic and thermal Enthalpies -568.678633 Eh
Sum of electronic and thermal Free Energies -568.725885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 -1.1027 0.0184 1.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4782 -74.8205 -70.8122 -18.0885 -0.0451 -0.0083

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