GENERAL INFO

Title: 000130601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -986.263134204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5128 2.3188 4.3964 6.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6669 -118.8356 -104.7138 -0.2113 14.1623 5.8982

JOB |

Energies

Energy Value Units
SCF Done: -986.263119033 Eh
Zero-point correction 0.245611 Eh
Thermal correction to Energy 0.262826 Eh
Thermal correction to Enthalpy 0.263771 Eh
Thermal correction to Gibbs Free Energy 0.200735 Eh
Sum of electronic and zero-point Energies -986.017508 Eh
Sum of electronic and thermal Energies -986.000293 Eh
Sum of electronic and thermal Enthalpies -985.999348 Eh
Sum of electronic and thermal Free Energies -986.062384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5519 -2.0728 4.4785 6.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5122 -119.1752 -104.4602 -0.7030 -14.2444 -5.1301

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