GENERAL INFO

Title: 000019173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 4
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: -797.615334569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6674 0.3569 -0.0050 10.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3167 -92.9822 -93.7616 10.6398 0.0310 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -797.615335313 Eh
Zero-point correction 0.213450 Eh
Thermal correction to Energy 0.228218 Eh
Thermal correction to Enthalpy 0.229162 Eh
Thermal correction to Gibbs Free Energy 0.170135 Eh
Sum of electronic and zero-point Energies -797.401885 Eh
Sum of electronic and thermal Energies -797.387117 Eh
Sum of electronic and thermal Enthalpies -797.386173 Eh
Sum of electronic and thermal Free Energies -797.445200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6711 -0.2250 0.0008 10.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3786 -93.2568 -93.7617 -10.6475 -0.0043 0.0109

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