GENERAL INFO

Title: 000289383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O6
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: -1192.20283188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6074 -7.2911 -2.7692 9.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7625 -161.9610 -138.0700 7.6365 2.0280 -6.0012

JOB |

Energies

Energy Value Units
SCF Done: -1192.20279360 Eh
Zero-point correction 0.244250 Eh
Thermal correction to Energy 0.264855 Eh
Thermal correction to Enthalpy 0.265799 Eh
Thermal correction to Gibbs Free Energy 0.190719 Eh
Sum of electronic and zero-point Energies -1191.958544 Eh
Sum of electronic and thermal Energies -1191.937938 Eh
Sum of electronic and thermal Enthalpies -1191.936994 Eh
Sum of electronic and thermal Free Energies -1192.012074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5614 -7.8253 0.0961 9.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5723 -160.9826 -136.8601 -8.9535 0.8180 -0.2963

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