GENERAL INFO

Title: 000291694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23IN2O7S
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: -1705.54719127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4724 1.7904 4.2317 4.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7448 -188.7698 -181.5227 -9.9809 19.7885 -0.5422

JOB |

Energies

Energy Value Units
SCF Done: -1705.54708553 Eh
Zero-point correction 0.389066 Eh
Thermal correction to Energy 0.419753 Eh
Thermal correction to Enthalpy 0.420698 Eh
Thermal correction to Gibbs Free Energy 0.321139 Eh
Sum of electronic and zero-point Energies -1705.158019 Eh
Sum of electronic and thermal Energies -1705.127332 Eh
Sum of electronic and thermal Enthalpies -1705.126388 Eh
Sum of electronic and thermal Free Energies -1705.225947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1306 4.6575 0.5630 4.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7577 -174.3407 -189.6498 8.8632 14.0536 -9.4077

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