GENERAL INFO

Title: 000125449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 I 1 N 3 O 4 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: -1259.09315405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9217 5.5011 -2.1406 5.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2569 -125.6640 -144.4833 -21.2104 -4.7458 -14.0265

JOB |

Energies

Energy Value Units
SCF Done: -1259.09315673 Eh
Zero-point correction 0.173664 Eh
Thermal correction to Energy 0.192152 Eh
Thermal correction to Enthalpy 0.193096 Eh
Thermal correction to Gibbs Free Energy 0.123154 Eh
Sum of electronic and zero-point Energies -1258.919492 Eh
Sum of electronic and thermal Energies -1258.901005 Eh
Sum of electronic and thermal Enthalpies -1258.900061 Eh
Sum of electronic and thermal Free Energies -1258.970002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5466 -4.0801 -4.3305 5.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1151 -151.6180 -132.0300 -18.4433 -15.3520 12.1484

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