GENERAL INFO

Title: 000154736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 3 O 6
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: -1151.64651568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7662 -3.0212 -0.0022 7.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1097 -126.7381 -138.6914 21.3565 -0.0138 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1151.64652867 Eh
Zero-point correction 0.193210 Eh
Thermal correction to Energy 0.209890 Eh
Thermal correction to Enthalpy 0.210834 Eh
Thermal correction to Gibbs Free Energy 0.147876 Eh
Sum of electronic and zero-point Energies -1151.453319 Eh
Sum of electronic and thermal Energies -1151.436638 Eh
Sum of electronic and thermal Enthalpies -1151.435694 Eh
Sum of electronic and thermal Free Energies -1151.498652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1233 4.1741 0.0022 7.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2560 -119.7428 -138.6926 -16.4894 0.0124 -0.0069

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