GENERAL INFO

Title: 000284408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2S
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: -1166.52863791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0737 5.4906 0.4160 6.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1111 -117.7213 -120.7686 22.6478 -1.0246 0.5090

JOB |

Energies

Energy Value Units
SCF Done: -1166.52865010 Eh
Zero-point correction 0.273120 Eh
Thermal correction to Energy 0.290610 Eh
Thermal correction to Enthalpy 0.291555 Eh
Thermal correction to Gibbs Free Energy 0.224980 Eh
Sum of electronic and zero-point Energies -1166.255530 Eh
Sum of electronic and thermal Energies -1166.238040 Eh
Sum of electronic and thermal Enthalpies -1166.237095 Eh
Sum of electronic and thermal Free Energies -1166.303670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4806 5.1685 -0.3622 6.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3546 -113.0171 -120.8099 -21.0490 -1.0925 -0.3982

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