GENERAL INFO

Title: 000132107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 I 1 N 1 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: -854.171272802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8481 -1.9527 -0.3567 2.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0212 -97.7125 -105.6932 -1.5856 0.7938 -2.4006

JOB |

Energies

Energy Value Units
SCF Done: -854.171258548 Eh
Zero-point correction 0.237495 Eh
Thermal correction to Energy 0.252376 Eh
Thermal correction to Enthalpy 0.253321 Eh
Thermal correction to Gibbs Free Energy 0.192888 Eh
Sum of electronic and zero-point Energies -853.933763 Eh
Sum of electronic and thermal Energies -853.918882 Eh
Sum of electronic and thermal Enthalpies -853.917938 Eh
Sum of electronic and thermal Free Energies -853.978370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0229 1.5180 0.9768 2.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1061 -95.5550 -106.6031 -1.7489 -2.0368 -0.2375

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