GENERAL INFO

Title: 000080215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 4
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: -719.112948908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7784 0.2251 0.4526 5.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5076 -78.3104 -82.2045 -19.3972 -8.3818 -0.2296

JOB |

Energies

Energy Value Units
SCF Done: -719.112941078 Eh
Zero-point correction 0.157658 Eh
Thermal correction to Energy 0.170734 Eh
Thermal correction to Enthalpy 0.171678 Eh
Thermal correction to Gibbs Free Energy 0.115614 Eh
Sum of electronic and zero-point Energies -718.955283 Eh
Sum of electronic and thermal Energies -718.942207 Eh
Sum of electronic and thermal Enthalpies -718.941263 Eh
Sum of electronic and thermal Free Energies -718.997327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7989 0.1065 0.0604 5.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3513 -77.0330 -81.4377 20.8917 -0.1696 0.0320

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