GENERAL INFO

Title: 000146862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 I 2 N 2 O 5 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: -1485.13571756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8081 6.1542 1.0152 7.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5827 -182.4402 -189.9876 -1.7966 -7.9390 -6.1728

JOB |

Energies

Energy Value Units
SCF Done: -1485.13573173 Eh
Zero-point correction 0.271336 Eh
Thermal correction to Energy 0.295970 Eh
Thermal correction to Enthalpy 0.296914 Eh
Thermal correction to Gibbs Free Energy 0.212629 Eh
Sum of electronic and zero-point Energies -1484.864396 Eh
Sum of electronic and thermal Energies -1484.839762 Eh
Sum of electronic and thermal Enthalpies -1484.838818 Eh
Sum of electronic and thermal Free Energies -1484.923103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7990 4.7902 4.0033 7.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1004 -182.1718 -194.4998 -4.2576 -14.7544 -2.4631

Report data Creative Commons License
This HTML file Creative Commons License