GENERAL INFO

Title: 000270331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4S2
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: -1715.85891128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6437 -0.8266 -2.4746 6.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5017 -152.2209 -149.3534 -10.7732 -17.5493 -8.3244

JOB |

Energies

Energy Value Units
SCF Done: -1715.85889769 Eh
Zero-point correction 0.301981 Eh
Thermal correction to Energy 0.324234 Eh
Thermal correction to Enthalpy 0.325178 Eh
Thermal correction to Gibbs Free Energy 0.250383 Eh
Sum of electronic and zero-point Energies -1715.556916 Eh
Sum of electronic and thermal Energies -1715.534664 Eh
Sum of electronic and thermal Enthalpies -1715.533720 Eh
Sum of electronic and thermal Free Energies -1715.608514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4065 -0.5916 -3.0162 6.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5296 -151.3949 -148.8575 -14.7262 -10.9342 -7.7058

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