GENERAL INFO

Title: 000161197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101777
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: -986.301740567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0224 -1.7450 4.0907 4.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2357 -98.5592 -98.6344 6.4628 -2.8890 4.7650

JOB |

Energies

Energy Value Units
SCF Done: -986.301704459 Eh
Zero-point correction 0.241627 Eh
Thermal correction to Energy 0.261691 Eh
Thermal correction to Enthalpy 0.262635 Eh
Thermal correction to Gibbs Free Energy 0.187469 Eh
Sum of electronic and zero-point Energies -986.060077 Eh
Sum of electronic and thermal Energies -986.040013 Eh
Sum of electronic and thermal Enthalpies -986.039069 Eh
Sum of electronic and thermal Free Energies -986.114235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9629 -0.2325 -4.4547 4.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1322 -95.0782 -102.7567 -5.3234 5.0710 2.5911

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