GENERAL INFO

Title: 000004307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -1368.82359572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6572 0.3237 2.4148 6.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6030 -163.0382 -159.9412 -8.5801 15.6998 2.7291

JOB |

Energies

Energy Value Units
SCF Done: -1368.82362444 Eh
Zero-point correction 0.396844 Eh
Thermal correction to Energy 0.422810 Eh
Thermal correction to Enthalpy 0.423754 Eh
Thermal correction to Gibbs Free Energy 0.336483 Eh
Sum of electronic and zero-point Energies -1368.426780 Eh
Sum of electronic and thermal Energies -1368.400814 Eh
Sum of electronic and thermal Enthalpies -1368.399870 Eh
Sum of electronic and thermal Free Energies -1368.487141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4156 1.9951 -2.1533 6.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4442 -174.6433 -159.0321 20.6482 -13.3682 7.2910

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