GENERAL INFO

Title: 000169704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102731
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: -1024.29979800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7947 2.7718 4.2395 5.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5947 -104.1346 -111.2071 -4.7791 -6.0475 12.5477

JOB |

Energies

Energy Value Units
SCF Done: -1024.29978415 Eh
Zero-point correction 0.249875 Eh
Thermal correction to Energy 0.268296 Eh
Thermal correction to Enthalpy 0.269241 Eh
Thermal correction to Gibbs Free Energy 0.202538 Eh
Sum of electronic and zero-point Energies -1024.049910 Eh
Sum of electronic and thermal Energies -1024.031488 Eh
Sum of electronic and thermal Enthalpies -1024.030544 Eh
Sum of electronic and thermal Free Energies -1024.097246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 2.6510 4.3886 5.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0278 -105.1134 -110.3073 0.5519 -2.1453 12.9217

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