GENERAL INFO

Title: 000089282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 4 O 5
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: -1133.10206901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5609 -0.9947 0.1179 5.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8763 -135.2490 -129.4474 7.9337 0.1558 5.7133

JOB |

Energies

Energy Value Units
SCF Done: -1133.10206532 Eh
Zero-point correction 0.227846 Eh
Thermal correction to Energy 0.247041 Eh
Thermal correction to Enthalpy 0.247985 Eh
Thermal correction to Gibbs Free Energy 0.177391 Eh
Sum of electronic and zero-point Energies -1132.874219 Eh
Sum of electronic and thermal Energies -1132.855024 Eh
Sum of electronic and thermal Enthalpies -1132.854080 Eh
Sum of electronic and thermal Free Energies -1132.924674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5443 -1.0851 0.1037 5.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5806 -135.5671 -129.3483 8.2726 0.3842 5.6433

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