GENERAL INFO

Title: 000256933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4S
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: -1318.05145552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 4.7222 -0.0646 4.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4932 -139.6757 -132.5843 0.2705 16.1588 0.1265

JOB |

Energies

Energy Value Units
SCF Done: -1318.05142647 Eh
Zero-point correction 0.304492 Eh
Thermal correction to Energy 0.324927 Eh
Thermal correction to Enthalpy 0.325871 Eh
Thermal correction to Gibbs Free Energy 0.251204 Eh
Sum of electronic and zero-point Energies -1317.746935 Eh
Sum of electronic and thermal Energies -1317.726500 Eh
Sum of electronic and thermal Enthalpies -1317.725556 Eh
Sum of electronic and thermal Free Energies -1317.800223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0240 4.6929 -0.5274 4.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5263 -138.6596 -133.6212 1.8197 15.6907 0.6060

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