GENERAL INFO

Title: 000179354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110150
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: -797.713546097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3755 3.4293 -1.2401 3.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0526 -99.3321 -99.9346 0.4959 -1.0703 -0.4436

JOB |

Energies

Energy Value Units
SCF Done: -797.713563302 Eh
Zero-point correction 0.212368 Eh
Thermal correction to Energy 0.227657 Eh
Thermal correction to Enthalpy 0.228602 Eh
Thermal correction to Gibbs Free Energy 0.169554 Eh
Sum of electronic and zero-point Energies -797.501195 Eh
Sum of electronic and thermal Energies -797.485906 Eh
Sum of electronic and thermal Enthalpies -797.484962 Eh
Sum of electronic and thermal Free Energies -797.544010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7931 -0.6342 0.6332 3.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7270 -90.3183 -100.0040 -4.3349 0.2071 -1.2075

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