GENERAL INFO

Title: 000192538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 I 1 N 1 O 6 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: -1302.43158761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1260 1.2965 -1.3513 2.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2312 -148.2998 -131.9311 -14.5707 2.3068 2.5076

JOB |

Energies

Energy Value Units
SCF Done: -1302.43143672 Eh
Zero-point correction 0.214350 Eh
Thermal correction to Energy 0.235028 Eh
Thermal correction to Enthalpy 0.235972 Eh
Thermal correction to Gibbs Free Energy 0.159730 Eh
Sum of electronic and zero-point Energies -1302.217087 Eh
Sum of electronic and thermal Energies -1302.196409 Eh
Sum of electronic and thermal Enthalpies -1302.195465 Eh
Sum of electronic and thermal Free Energies -1302.271707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1534 -0.5401 1.7759 2.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9001 -148.4867 -134.8566 13.1352 -4.5800 8.6355

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