GENERAL INFO

Title: 000059789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 I 1 N 2 O 2 S 1
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: -1290.32223594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9919 2.6580 5.6916 6.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7618 -148.4757 -165.8627 0.2285 10.3102 -12.6079

JOB |

Energies

Energy Value Units
SCF Done: -1290.32224683 Eh
Zero-point correction 0.341004 Eh
Thermal correction to Energy 0.364244 Eh
Thermal correction to Enthalpy 0.365188 Eh
Thermal correction to Gibbs Free Energy 0.284466 Eh
Sum of electronic and zero-point Energies -1289.981242 Eh
Sum of electronic and thermal Energies -1289.958003 Eh
Sum of electronic and thermal Enthalpies -1289.957059 Eh
Sum of electronic and thermal Free Energies -1290.037781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6351 -4.8995 -3.7092 6.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7206 -163.6972 -151.3874 -14.1431 -15.3732 -14.2221

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