GENERAL INFO

Title: 000044227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 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: -889.522888896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7659 4.6510 0.5716 6.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6835 -99.2258 -108.2848 -2.4398 2.0913 3.8572

JOB |

Energies

Energy Value Units
SCF Done: -889.522924099 Eh
Zero-point correction 0.198727 Eh
Thermal correction to Energy 0.213890 Eh
Thermal correction to Enthalpy 0.214835 Eh
Thermal correction to Gibbs Free Energy 0.154358 Eh
Sum of electronic and zero-point Energies -889.324197 Eh
Sum of electronic and thermal Energies -889.309034 Eh
Sum of electronic and thermal Enthalpies -889.308090 Eh
Sum of electronic and thermal Free Energies -889.368566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6785 4.7539 0.1186 6.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2677 -98.4902 -109.2182 3.5283 2.5728 -2.5114

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