GENERAL INFO

Title: 000290507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7N3O
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: -776.148390018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1727 -1.5202 0.0007 1.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2212 -116.0737 -104.0175 -12.7720 0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -776.148389262 Eh
Zero-point correction 0.176107 Eh
Thermal correction to Energy 0.188202 Eh
Thermal correction to Enthalpy 0.189147 Eh
Thermal correction to Gibbs Free Energy 0.137462 Eh
Sum of electronic and zero-point Energies -775.972282 Eh
Sum of electronic and thermal Energies -775.960187 Eh
Sum of electronic and thermal Enthalpies -775.959243 Eh
Sum of electronic and thermal Free Energies -776.010927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1708 -1.5204 0.0007 1.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2525 -116.0052 -104.0175 -12.8386 0.0002 -0.0009

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