GENERAL INFO

Title: 000142206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76569
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: -776.253212501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7844 4.6030 -1.3424 4.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4458 -99.7829 -101.8485 10.7608 0.5392 3.1107

JOB |

Energies

Energy Value Units
SCF Done: -776.253207489 Eh
Zero-point correction 0.187478 Eh
Thermal correction to Energy 0.201270 Eh
Thermal correction to Enthalpy 0.202214 Eh
Thermal correction to Gibbs Free Energy 0.144899 Eh
Sum of electronic and zero-point Energies -776.065729 Eh
Sum of electronic and thermal Energies -776.051937 Eh
Sum of electronic and thermal Enthalpies -776.050993 Eh
Sum of electronic and thermal Free Energies -776.108308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2217 -4.6176 -0.8882 4.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3822 -97.6420 -101.1367 13.0054 -0.6891 -2.5637

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