GENERAL INFO

Title: 000042394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -759.523947068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3117 6.5058 1.2325 7.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9643 -94.5511 -90.3761 7.2115 -8.7745 4.5521

JOB |

Energies

Energy Value Units
SCF Done: -759.523947334 Eh
Zero-point correction 0.207640 Eh
Thermal correction to Energy 0.222500 Eh
Thermal correction to Enthalpy 0.223444 Eh
Thermal correction to Gibbs Free Energy 0.164628 Eh
Sum of electronic and zero-point Energies -759.316308 Eh
Sum of electronic and thermal Energies -759.301448 Eh
Sum of electronic and thermal Enthalpies -759.300504 Eh
Sum of electronic and thermal Free Energies -759.359319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2065 -6.4426 -1.6763 7.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8279 -95.5362 -90.0107 -8.1502 8.2663 3.9091

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