GENERAL INFO

Title: 000234778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2INO2S
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: -767.680954204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0427 -1.8455 -0.0012 5.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3034 -70.4456 -73.9155 1.5496 0.0029 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -767.681065082 Eh
Zero-point correction 0.056379 Eh
Thermal correction to Energy 0.064798 Eh
Thermal correction to Enthalpy 0.065742 Eh
Thermal correction to Gibbs Free Energy 0.020430 Eh
Sum of electronic and zero-point Energies -767.624686 Eh
Sum of electronic and thermal Energies -767.616267 Eh
Sum of electronic and thermal Enthalpies -767.615323 Eh
Sum of electronic and thermal Free Energies -767.660635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8437 2.3201 0.0012 5.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9507 -69.8897 -73.9153 -4.7284 -0.0036 -0.0005

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