GENERAL INFO

Title: 000215659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15IO2S
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: -1139.48541589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1975 0.4262 -2.5468 4.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9158 -126.0118 -138.8021 -0.2152 4.7829 -2.0785

JOB |

Energies

Energy Value Units
SCF Done: -1139.48545870 Eh
Zero-point correction 0.257506 Eh
Thermal correction to Energy 0.277232 Eh
Thermal correction to Enthalpy 0.278177 Eh
Thermal correction to Gibbs Free Energy 0.206203 Eh
Sum of electronic and zero-point Energies -1139.227953 Eh
Sum of electronic and thermal Energies -1139.208226 Eh
Sum of electronic and thermal Enthalpies -1139.207282 Eh
Sum of electronic and thermal Free Energies -1139.279255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1275 -0.8382 2.5311 4.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8774 -125.5613 -138.3549 2.1752 -8.2845 -1.1902

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