GENERAL INFO

Title: 000083445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -757.285490209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2447 -5.3548 -3.1745 8.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4172 -79.1356 -88.5045 -19.3179 -7.0704 2.5998

JOB |

Energies

Energy Value Units
SCF Done: -757.285513701 Eh
Zero-point correction 0.165222 Eh
Thermal correction to Energy 0.178599 Eh
Thermal correction to Enthalpy 0.179544 Eh
Thermal correction to Gibbs Free Energy 0.123637 Eh
Sum of electronic and zero-point Energies -757.120292 Eh
Sum of electronic and thermal Energies -757.106914 Eh
Sum of electronic and thermal Enthalpies -757.105970 Eh
Sum of electronic and thermal Free Energies -757.161877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2203 6.1219 -1.2355 8.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2561 -77.5356 -89.6893 -19.2448 0.5126 4.0642

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