GENERAL INFO

Title: 000186170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110633
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: -1229.28491251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8984 0.7019 -0.0333 8.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6307 -140.6553 -137.8596 46.5248 -1.2437 -0.0820

JOB |

Energies

Energy Value Units
SCF Done: -1229.28491505 Eh
Zero-point correction 0.241891 Eh
Thermal correction to Energy 0.261705 Eh
Thermal correction to Enthalpy 0.262649 Eh
Thermal correction to Gibbs Free Energy 0.191857 Eh
Sum of electronic and zero-point Energies -1229.043024 Eh
Sum of electronic and thermal Energies -1229.023210 Eh
Sum of electronic and thermal Enthalpies -1229.022266 Eh
Sum of electronic and thermal Free Energies -1229.093058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9011 -0.6660 0.0447 8.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6510 -141.0784 -137.8730 46.2446 0.1090 0.0323

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