GENERAL INFO

Title: 000251136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9IN6
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: -763.561415722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3520 -2.9774 -0.7236 4.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2420 -112.5332 -124.8664 -9.5508 -2.2002 2.7245

JOB |

Energies

Energy Value Units
SCF Done: -763.561472118 Eh
Zero-point correction 0.193427 Eh
Thermal correction to Energy 0.209666 Eh
Thermal correction to Enthalpy 0.210610 Eh
Thermal correction to Gibbs Free Energy 0.147332 Eh
Sum of electronic and zero-point Energies -763.368045 Eh
Sum of electronic and thermal Energies -763.351807 Eh
Sum of electronic and thermal Enthalpies -763.350862 Eh
Sum of electronic and thermal Free Energies -763.414140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1503 3.2704 -0.0144 4.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6449 -111.1986 -125.4412 -15.1545 0.0119 0.0396

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