GENERAL INFO

Title: 000132106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 I 1 N 1 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: -736.422925039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8093 0.0623 -0.0036 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5312 -78.7798 -83.2802 6.3991 2.5892 1.8422

JOB |

Energies

Energy Value Units
SCF Done: -736.422908144 Eh
Zero-point correction 0.154742 Eh
Thermal correction to Energy 0.166329 Eh
Thermal correction to Enthalpy 0.167273 Eh
Thermal correction to Gibbs Free Energy 0.114613 Eh
Sum of electronic and zero-point Energies -736.268167 Eh
Sum of electronic and thermal Energies -736.256579 Eh
Sum of electronic and thermal Enthalpies -736.255635 Eh
Sum of electronic and thermal Free Energies -736.308295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7903 -0.1884 0.1965 1.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5741 -77.0538 -83.6978 -6.3415 -1.2097 1.4239

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