GENERAL INFO

Title: 000097337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 4
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: -564.777660521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3710 3.1459 0.0011 6.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1789 -75.2692 -77.1879 8.7908 0.0034 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -564.777655318 Eh
Zero-point correction 0.137092 Eh
Thermal correction to Energy 0.145609 Eh
Thermal correction to Enthalpy 0.146553 Eh
Thermal correction to Gibbs Free Energy 0.103279 Eh
Sum of electronic and zero-point Energies -564.640564 Eh
Sum of electronic and thermal Energies -564.632046 Eh
Sum of electronic and thermal Enthalpies -564.631102 Eh
Sum of electronic and thermal Free Energies -564.674376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3445 3.1906 0.0011 6.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0923 -75.4815 -77.1879 8.8200 0.0029 -0.0006

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