GENERAL INFO

Title: 000201637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 4 O 3
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: -981.608136055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2669 -4.2047 -0.1742 7.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0885 -114.7338 -122.2506 -28.0728 -0.8632 -0.5328

JOB |

Energies

Energy Value Units
SCF Done: -981.608138263 Eh
Zero-point correction 0.197383 Eh
Thermal correction to Energy 0.214210 Eh
Thermal correction to Enthalpy 0.215154 Eh
Thermal correction to Gibbs Free Energy 0.150515 Eh
Sum of electronic and zero-point Energies -981.410756 Eh
Sum of electronic and thermal Energies -981.393928 Eh
Sum of electronic and thermal Enthalpies -981.392984 Eh
Sum of electronic and thermal Free Energies -981.457623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2273 -4.2667 0.0067 7.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1593 -115.0333 -122.2198 -27.5629 0.0044 0.0129

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