GENERAL INFO

Title: 000161770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 5 O 4
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: -1189.29203580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7047 -0.8585 -2.8262 4.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4111 -143.8263 -153.8269 2.6292 5.3341 6.3015

JOB |

Energies

Energy Value Units
SCF Done: -1189.29204864 Eh
Zero-point correction 0.248366 Eh
Thermal correction to Energy 0.269914 Eh
Thermal correction to Enthalpy 0.270858 Eh
Thermal correction to Gibbs Free Energy 0.194539 Eh
Sum of electronic and zero-point Energies -1189.043683 Eh
Sum of electronic and thermal Energies -1189.022135 Eh
Sum of electronic and thermal Enthalpies -1189.021190 Eh
Sum of electronic and thermal Free Energies -1189.097510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6341 0.0603 -3.0397 4.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1490 -148.0960 -148.4540 0.4165 -6.0781 -7.9919

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