GENERAL INFO

Title: 000277118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N5
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: -811.496930182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8558 -3.4998 -2.0994 4.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4404 -101.4443 -109.7095 -3.6698 -5.1281 6.5976

JOB |

Energies

Energy Value Units
SCF Done: -811.496949716 Eh
Zero-point correction 0.200317 Eh
Thermal correction to Energy 0.216210 Eh
Thermal correction to Enthalpy 0.217154 Eh
Thermal correction to Gibbs Free Energy 0.154622 Eh
Sum of electronic and zero-point Energies -811.296633 Eh
Sum of electronic and thermal Energies -811.280740 Eh
Sum of electronic and thermal Enthalpies -811.279795 Eh
Sum of electronic and thermal Free Energies -811.342328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7777 4.0967 0.0048 4.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7217 -97.7981 -113.2558 4.0063 -0.1773 -0.1541

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