GENERAL INFO

Title: 000149239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 I 1 N 3 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: -1494.27107842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5596 -0.4375 1.4718 3.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2731 -169.2729 -171.0171 19.2449 -13.3978 4.6325

JOB |

Energies

Energy Value Units
SCF Done: -1494.27113984 Eh
Zero-point correction 0.312839 Eh
Thermal correction to Energy 0.337752 Eh
Thermal correction to Enthalpy 0.338696 Eh
Thermal correction to Gibbs Free Energy 0.254113 Eh
Sum of electronic and zero-point Energies -1493.958301 Eh
Sum of electronic and thermal Energies -1493.933388 Eh
Sum of electronic and thermal Enthalpies -1493.932443 Eh
Sum of electronic and thermal Free Energies -1494.017027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3635 1.1901 -1.5179 3.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.7291 -167.8376 -172.2180 18.9340 -17.6050 1.4446

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