GENERAL INFO

Title: 000177826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 3 S 1
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: -1283.51979336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3644 2.5874 -0.7426 4.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4630 -139.0970 -130.4193 -12.4726 9.3620 2.6830

JOB |

Energies

Energy Value Units
SCF Done: -1283.51964974 Eh
Zero-point correction 0.351077 Eh
Thermal correction to Energy 0.372282 Eh
Thermal correction to Enthalpy 0.373226 Eh
Thermal correction to Gibbs Free Energy 0.300869 Eh
Sum of electronic and zero-point Energies -1283.168573 Eh
Sum of electronic and thermal Energies -1283.147368 Eh
Sum of electronic and thermal Enthalpies -1283.146424 Eh
Sum of electronic and thermal Free Energies -1283.218781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4106 -2.6236 0.2258 4.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0194 -139.7728 -129.3753 15.0778 -7.8536 0.8145

Report data Creative Commons License
This HTML file Creative Commons License