GENERAL INFO

Title: 000000640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 5
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: -834.780751258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0627 1.8450 -1.2442 5.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2118 -101.1576 -98.7686 6.4567 -4.9690 1.1618

JOB |

Energies

Energy Value Units
SCF Done: -834.780743615 Eh
Zero-point correction 0.214650 Eh
Thermal correction to Energy 0.229724 Eh
Thermal correction to Enthalpy 0.230668 Eh
Thermal correction to Gibbs Free Energy 0.170331 Eh
Sum of electronic and zero-point Energies -834.566094 Eh
Sum of electronic and thermal Energies -834.551020 Eh
Sum of electronic and thermal Enthalpies -834.550076 Eh
Sum of electronic and thermal Free Energies -834.610413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0672 -2.0666 -0.7962 5.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4817 -101.3966 -98.3871 7.2662 3.5554 -0.5160

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