GENERAL INFO

Title: 000243388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4O4
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: -1212.51012795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9898 -0.0053 -1.8956 8.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6455 -134.8607 -166.4443 -4.8847 7.6369 6.3711

JOB |

Energies

Energy Value Units
SCF Done: -1212.51012652 Eh
Zero-point correction 0.292152 Eh
Thermal correction to Energy 0.313659 Eh
Thermal correction to Enthalpy 0.314603 Eh
Thermal correction to Gibbs Free Energy 0.238534 Eh
Sum of electronic and zero-point Energies -1212.217974 Eh
Sum of electronic and thermal Energies -1212.196467 Eh
Sum of electronic and thermal Enthalpies -1212.195523 Eh
Sum of electronic and thermal Free Energies -1212.271592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8757 1.8443 -1.4186 8.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1689 -141.2887 -159.3846 -1.2520 8.7416 14.0871

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