GENERAL INFO

Title: 000040596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 7 O 1
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: -1075.78250727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5695 -0.3995 1.3329 7.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1533 -117.4243 -140.5232 17.8355 6.7375 2.5626

JOB |

Energies

Energy Value Units
SCF Done: -1075.78253219 Eh
Zero-point correction 0.297665 Eh
Thermal correction to Energy 0.317687 Eh
Thermal correction to Enthalpy 0.318631 Eh
Thermal correction to Gibbs Free Energy 0.247776 Eh
Sum of electronic and zero-point Energies -1075.484868 Eh
Sum of electronic and thermal Energies -1075.464845 Eh
Sum of electronic and thermal Enthalpies -1075.463901 Eh
Sum of electronic and thermal Free Energies -1075.534756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5955 0.0303 -1.2418 7.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8080 -118.5522 -140.2670 -19.8886 -3.9489 1.0069

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