GENERAL INFO

Title: 000083903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 I 2 N 4 O 4 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: -1756.14682471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2380 7.0026 -0.7238 8.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6101 -219.2309 -234.9928 19.5521 -2.7289 -8.9654

JOB |

Energies

Energy Value Units
SCF Done: -1756.14680184 Eh
Zero-point correction 0.475162 Eh
Thermal correction to Energy 0.508239 Eh
Thermal correction to Enthalpy 0.509183 Eh
Thermal correction to Gibbs Free Energy 0.403784 Eh
Sum of electronic and zero-point Energies -1755.671639 Eh
Sum of electronic and thermal Energies -1755.638563 Eh
Sum of electronic and thermal Enthalpies -1755.637618 Eh
Sum of electronic and thermal Free Energies -1755.743018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7649 -2.6467 0.4462 8.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2825 -227.4918 -237.9139 -4.3030 4.2775 3.2326

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