GENERAL INFO

Title: 000270426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172997
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: -1318.05164331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4877 -2.2297 -5.2379 6.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2937 -117.2117 -143.9437 9.7532 -4.1302 -1.4744

JOB |

Energies

Energy Value Units
SCF Done: -1318.05167264 Eh
Zero-point correction 0.302151 Eh
Thermal correction to Energy 0.324364 Eh
Thermal correction to Enthalpy 0.325308 Eh
Thermal correction to Gibbs Free Energy 0.248201 Eh
Sum of electronic and zero-point Energies -1317.749522 Eh
Sum of electronic and thermal Energies -1317.727309 Eh
Sum of electronic and thermal Enthalpies -1317.726365 Eh
Sum of electronic and thermal Free Energies -1317.803472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5852 2.0291 -5.2534 6.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2928 -116.5580 -142.7907 9.7114 4.1569 0.2273

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