GENERAL INFO

Title: 000190638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 3 O 2
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: -852.420288278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4250 2.2764 0.1491 5.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5354 -109.1633 -111.3596 -13.3552 -0.0647 1.3331

JOB |

Energies

Energy Value Units
SCF Done: -852.420287945 Eh
Zero-point correction 0.201301 Eh
Thermal correction to Energy 0.215594 Eh
Thermal correction to Enthalpy 0.216538 Eh
Thermal correction to Gibbs Free Energy 0.157898 Eh
Sum of electronic and zero-point Energies -852.218987 Eh
Sum of electronic and thermal Energies -852.204694 Eh
Sum of electronic and thermal Enthalpies -852.203750 Eh
Sum of electronic and thermal Free Energies -852.262389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4446 2.2330 -0.0810 5.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9778 -108.6174 -111.5503 -12.9523 0.8980 1.4022

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