GENERAL INFO

Title: 000218068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10INO4S
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: -922.670986535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2592 -6.7182 2.1716 7.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3544 -89.4387 -96.2961 9.4921 4.5919 -3.3666

JOB |

Energies

Energy Value Units
SCF Done: -922.670950338 Eh
Zero-point correction 0.151201 Eh
Thermal correction to Energy 0.165526 Eh
Thermal correction to Enthalpy 0.166470 Eh
Thermal correction to Gibbs Free Energy 0.106359 Eh
Sum of electronic and zero-point Energies -922.519749 Eh
Sum of electronic and thermal Energies -922.505424 Eh
Sum of electronic and thermal Enthalpies -922.504480 Eh
Sum of electronic and thermal Free Energies -922.564591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8766 -5.8874 -3.6408 7.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6721 -94.1783 -93.7135 -17.3655 -2.7227 4.3670

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