GENERAL INFO

Title: 000125782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 6 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: -1582.47583008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9811 -3.6803 -0.6891 7.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1441 -172.2901 -161.5786 7.8145 -10.0762 8.7694

JOB |

Energies

Energy Value Units
SCF Done: -1582.47586850 Eh
Zero-point correction 0.328291 Eh
Thermal correction to Energy 0.353342 Eh
Thermal correction to Enthalpy 0.354286 Eh
Thermal correction to Gibbs Free Energy 0.273201 Eh
Sum of electronic and zero-point Energies -1582.147577 Eh
Sum of electronic and thermal Energies -1582.122527 Eh
Sum of electronic and thermal Enthalpies -1582.121583 Eh
Sum of electronic and thermal Free Energies -1582.202667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8312 -3.8671 0.9170 7.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4022 -173.5749 -160.6829 -9.0165 -9.7231 -7.6331

Report data Creative Commons License
This HTML file Creative Commons License