GENERAL INFO

Title: 000148264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 7
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: -1024.23356273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9604 0.5578 -4.8242 6.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7048 -113.4726 -110.9327 -1.6515 -13.9489 -11.6327

JOB |

Energies

Energy Value Units
SCF Done: -1024.23351300 Eh
Zero-point correction 0.248165 Eh
Thermal correction to Energy 0.267401 Eh
Thermal correction to Enthalpy 0.268345 Eh
Thermal correction to Gibbs Free Energy 0.198877 Eh
Sum of electronic and zero-point Energies -1023.985348 Eh
Sum of electronic and thermal Energies -1023.966112 Eh
Sum of electronic and thermal Enthalpies -1023.965168 Eh
Sum of electronic and thermal Free Energies -1024.034636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9603 -0.7458 4.7987 6.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3493 -115.9757 -110.2438 2.5159 11.7901 -11.9437

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