GENERAL INFO

Title: 000190315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3 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: -1229.28624610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2933 8.8763 0.5696 9.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5111 -124.6045 -137.7250 -6.4140 -1.7701 1.1735

JOB |

Energies

Energy Value Units
SCF Done: -1229.28628199 Eh
Zero-point correction 0.242364 Eh
Thermal correction to Energy 0.262346 Eh
Thermal correction to Enthalpy 0.263290 Eh
Thermal correction to Gibbs Free Energy 0.191690 Eh
Sum of electronic and zero-point Energies -1229.043918 Eh
Sum of electronic and thermal Energies -1229.023936 Eh
Sum of electronic and thermal Enthalpies -1229.022992 Eh
Sum of electronic and thermal Free Energies -1229.094592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5996 8.8100 -0.0373 9.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5899 -124.2697 -137.7970 2.6778 -0.2626 0.0430

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