GENERAL INFO

Title: 000288111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O8
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: -1381.73672861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0109 -5.9553 -3.1399 10.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3593 -154.6670 -172.5490 -7.6141 -14.7045 14.9374

JOB |

Energies

Energy Value Units
SCF Done: -1381.73674018 Eh
Zero-point correction 0.279206 Eh
Thermal correction to Energy 0.303758 Eh
Thermal correction to Enthalpy 0.304702 Eh
Thermal correction to Gibbs Free Energy 0.219066 Eh
Sum of electronic and zero-point Energies -1381.457534 Eh
Sum of electronic and thermal Energies -1381.432982 Eh
Sum of electronic and thermal Enthalpies -1381.432038 Eh
Sum of electronic and thermal Free Energies -1381.517675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2459 5.5940 -3.1945 10.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1937 -158.6103 -165.1968 -3.0648 16.3628 -17.0849

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