GENERAL INFO

Title: 000257580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2S
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: -1205.97331297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6910 1.6802 -2.1553 2.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5067 -113.0760 -124.3236 2.8582 2.8631 4.2059

JOB |

Energies

Energy Value Units
SCF Done: -1205.97330247 Eh
Zero-point correction 0.303994 Eh
Thermal correction to Energy 0.323581 Eh
Thermal correction to Enthalpy 0.324525 Eh
Thermal correction to Gibbs Free Energy 0.251887 Eh
Sum of electronic and zero-point Energies -1205.669308 Eh
Sum of electronic and thermal Energies -1205.649722 Eh
Sum of electronic and thermal Enthalpies -1205.648778 Eh
Sum of electronic and thermal Free Energies -1205.721416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8533 -0.1053 2.6851 2.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3236 -115.3169 -123.6510 -4.3226 -1.0900 5.2268

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