GENERAL INFO

Title: 000262422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5O5
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: -1189.66080879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8137 6.7184 -0.0834 9.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1722 -147.9630 -137.6540 15.7358 -0.7362 -1.7973

JOB |

Energies

Energy Value Units
SCF Done: -1189.66078457 Eh
Zero-point correction 0.268910 Eh
Thermal correction to Energy 0.289405 Eh
Thermal correction to Enthalpy 0.290349 Eh
Thermal correction to Gibbs Free Energy 0.218121 Eh
Sum of electronic and zero-point Energies -1189.391874 Eh
Sum of electronic and thermal Energies -1189.371380 Eh
Sum of electronic and thermal Enthalpies -1189.370435 Eh
Sum of electronic and thermal Free Energies -1189.442664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3683 -7.1424 -0.0177 9.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7220 -144.5089 -137.6355 17.9645 0.1087 -0.0297

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