GENERAL INFO

Title: 000017222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -776.240996143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5139 0.0001 -0.4726 6.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6966 -84.7949 -104.4145 0.0095 -0.7466 -0.0221

JOB |

Energies

Energy Value Units
SCF Done: -776.240996459 Eh
Zero-point correction 0.186473 Eh
Thermal correction to Energy 0.198974 Eh
Thermal correction to Enthalpy 0.199918 Eh
Thermal correction to Gibbs Free Energy 0.145794 Eh
Sum of electronic and zero-point Energies -776.054523 Eh
Sum of electronic and thermal Energies -776.042023 Eh
Sum of electronic and thermal Enthalpies -776.041079 Eh
Sum of electronic and thermal Free Energies -776.095202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5131 0.0003 -0.4844 6.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5288 -84.7949 -104.4217 0.0086 0.7611 0.0326

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