GENERAL INFO

Title: 000070169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 1
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: -701.274000994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5420 -1.6297 0.0009 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8153 -92.8698 -97.4896 13.4712 -0.0021 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -701.274002090 Eh
Zero-point correction 0.188905 Eh
Thermal correction to Energy 0.200602 Eh
Thermal correction to Enthalpy 0.201547 Eh
Thermal correction to Gibbs Free Energy 0.150172 Eh
Sum of electronic and zero-point Energies -701.085097 Eh
Sum of electronic and thermal Energies -701.073400 Eh
Sum of electronic and thermal Enthalpies -701.072455 Eh
Sum of electronic and thermal Free Energies -701.123830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5397 -1.6319 0.0009 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7779 -92.8320 -97.4896 13.4120 -0.0022 0.0060

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