GENERAL INFO

Title: 000047697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -797.650892760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6246 -3.5237 1.8839 7.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1854 -92.8132 -93.4748 -10.3609 -4.6527 -4.5663

JOB |

Energies

Energy Value Units
SCF Done: -797.650951970 Eh
Zero-point correction 0.214070 Eh
Thermal correction to Energy 0.229663 Eh
Thermal correction to Enthalpy 0.230607 Eh
Thermal correction to Gibbs Free Energy 0.169983 Eh
Sum of electronic and zero-point Energies -797.436882 Eh
Sum of electronic and thermal Energies -797.421289 Eh
Sum of electronic and thermal Enthalpies -797.420345 Eh
Sum of electronic and thermal Free Energies -797.480969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6356 -3.9687 0.2617 7.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0317 -89.5442 -97.7542 -7.4345 -9.1584 -2.4322

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