GENERAL INFO

Title: 000084195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 3
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: -720.019559886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8416 -0.3951 -0.0019 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1482 -78.9013 -87.2411 12.1472 -0.0031 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -720.019560969 Eh
Zero-point correction 0.165563 Eh
Thermal correction to Energy 0.177572 Eh
Thermal correction to Enthalpy 0.178516 Eh
Thermal correction to Gibbs Free Energy 0.126238 Eh
Sum of electronic and zero-point Energies -719.853998 Eh
Sum of electronic and thermal Energies -719.841989 Eh
Sum of electronic and thermal Enthalpies -719.841045 Eh
Sum of electronic and thermal Free Energies -719.893323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8401 0.4101 -0.0019 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2265 -78.7930 -87.2411 12.1190 0.0032 0.0010

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