GENERAL INFO

Title: 000277876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O4S
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: -1356.11633003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5410 4.2414 2.2340 5.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3687 -137.6109 -143.7190 -1.3199 5.1559 -16.1285

JOB |

Energies

Energy Value Units
SCF Done: -1356.11629544 Eh
Zero-point correction 0.308283 Eh
Thermal correction to Energy 0.330374 Eh
Thermal correction to Enthalpy 0.331318 Eh
Thermal correction to Gibbs Free Energy 0.252502 Eh
Sum of electronic and zero-point Energies -1355.808012 Eh
Sum of electronic and thermal Energies -1355.785922 Eh
Sum of electronic and thermal Enthalpies -1355.784977 Eh
Sum of electronic and thermal Free Energies -1355.863793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1012 4.3800 -2.2270 5.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5144 -138.0243 -143.4720 -2.6512 6.3215 15.2386

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