GENERAL INFO

Title: 000234004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11IN4O
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: -692.419921411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4641 1.6129 -0.5440 7.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8296 -111.2947 -107.7427 0.2911 0.9932 0.4978

JOB |

Energies

Energy Value Units
SCF Done: -692.419870098 Eh
Zero-point correction 0.204959 Eh
Thermal correction to Energy 0.217651 Eh
Thermal correction to Enthalpy 0.218595 Eh
Thermal correction to Gibbs Free Energy 0.163540 Eh
Sum of electronic and zero-point Energies -692.214911 Eh
Sum of electronic and thermal Energies -692.202219 Eh
Sum of electronic and thermal Enthalpies -692.201275 Eh
Sum of electronic and thermal Free Energies -692.256330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5884 0.5536 0.8477 7.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1305 -110.8350 -107.8416 1.1134 1.6324 -0.7059

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