GENERAL INFO

Title: 000269663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13IN2O2S2
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: -1493.43190561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8159 0.4863 -1.5443 7.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5449 -159.3342 -135.0889 16.2570 -5.4932 2.0821

JOB |

Energies

Energy Value Units
SCF Done: -1493.43187237 Eh
Zero-point correction 0.227966 Eh
Thermal correction to Energy 0.246925 Eh
Thermal correction to Enthalpy 0.247869 Eh
Thermal correction to Gibbs Free Energy 0.176159 Eh
Sum of electronic and zero-point Energies -1493.203906 Eh
Sum of electronic and thermal Energies -1493.184947 Eh
Sum of electronic and thermal Enthalpies -1493.184003 Eh
Sum of electronic and thermal Free Energies -1493.255713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4879 2.0282 1.6955 7.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9236 -147.6042 -133.8912 -29.9996 -5.6557 2.3723

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