GENERAL INFO

Title: 000027993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 5 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: -1470.47704937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3580 -3.5234 -3.7844 7.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3027 -147.1955 -147.3722 -3.7013 10.7127 -7.1613

JOB |

Energies

Energy Value Units
SCF Done: -1470.47701503 Eh
Zero-point correction 0.341318 Eh
Thermal correction to Energy 0.364696 Eh
Thermal correction to Enthalpy 0.365640 Eh
Thermal correction to Gibbs Free Energy 0.286193 Eh
Sum of electronic and zero-point Energies -1470.135697 Eh
Sum of electronic and thermal Energies -1470.112319 Eh
Sum of electronic and thermal Enthalpies -1470.111375 Eh
Sum of electronic and thermal Free Energies -1470.190822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5221 3.7360 -3.3156 7.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3224 -148.2379 -145.1773 -6.1428 -8.3426 6.3468

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