GENERAL INFO

Title: 000251135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17IN6O
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: -957.617957180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1491 4.1606 1.4186 6.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5081 -133.7377 -147.9151 -3.2159 -1.3264 4.4512

JOB |

Energies

Energy Value Units
SCF Done: -957.617858944 Eh
Zero-point correction 0.302747 Eh
Thermal correction to Energy 0.323462 Eh
Thermal correction to Enthalpy 0.324406 Eh
Thermal correction to Gibbs Free Energy 0.250341 Eh
Sum of electronic and zero-point Energies -957.315112 Eh
Sum of electronic and thermal Energies -957.294397 Eh
Sum of electronic and thermal Enthalpies -957.293453 Eh
Sum of electronic and thermal Free Energies -957.367518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1485 4.3910 0.2125 6.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2583 -132.2975 -149.2134 -10.5404 -0.3568 0.2536

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