GENERAL INFO

Title: 000284436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17IO2S
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: -1368.82752206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5648 6.2468 -4.4009 7.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5841 -172.8041 -162.4645 -6.1179 2.0232 13.0150

JOB |

Energies

Energy Value Units
SCF Done: -1368.82752653 Eh
Zero-point correction 0.313144 Eh
Thermal correction to Energy 0.337119 Eh
Thermal correction to Enthalpy 0.338063 Eh
Thermal correction to Gibbs Free Energy 0.255443 Eh
Sum of electronic and zero-point Energies -1368.514383 Eh
Sum of electronic and thermal Energies -1368.490407 Eh
Sum of electronic and thermal Enthalpies -1368.489463 Eh
Sum of electronic and thermal Free Energies -1368.572084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6480 6.1126 4.5746 7.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4911 -165.3161 -162.4825 3.5698 2.2969 -9.8005

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