GENERAL INFO

Title: 000284437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IO2S
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: -907.367165976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7004 4.9409 0.0251 6.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3211 -93.0069 -100.9955 14.0458 0.0755 0.0395

JOB |

Energies

Energy Value Units
SCF Done: -907.367144757 Eh
Zero-point correction 0.154133 Eh
Thermal correction to Energy 0.166667 Eh
Thermal correction to Enthalpy 0.167611 Eh
Thermal correction to Gibbs Free Energy 0.113408 Eh
Sum of electronic and zero-point Energies -907.213012 Eh
Sum of electronic and thermal Energies -907.200478 Eh
Sum of electronic and thermal Enthalpies -907.199534 Eh
Sum of electronic and thermal Free Energies -907.253737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8110 -4.8334 -0.0030 6.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7779 -84.9515 -100.9959 -7.5494 -0.0110 0.0086

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