GENERAL INFO

Title: 000277385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO6
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: -968.694903955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1043 -5.1437 0.6615 5.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2696 -122.9387 -105.7230 -8.1875 -4.8680 -6.3819

JOB |

Energies

Energy Value Units
SCF Done: -968.694952866 Eh
Zero-point correction 0.214165 Eh
Thermal correction to Energy 0.232990 Eh
Thermal correction to Enthalpy 0.233934 Eh
Thermal correction to Gibbs Free Energy 0.164365 Eh
Sum of electronic and zero-point Energies -968.480788 Eh
Sum of electronic and thermal Energies -968.461963 Eh
Sum of electronic and thermal Enthalpies -968.461019 Eh
Sum of electronic and thermal Free Energies -968.530588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9430 5.0900 -0.3342 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6229 -115.8767 -107.9448 -13.5807 9.2497 7.4280

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