GENERAL INFO

Title: 000253493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O3S
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: -1245.45515991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3823 1.3092 -4.6910 5.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0765 -138.1925 -127.1726 1.9580 15.0871 6.0205

JOB |

Energies

Energy Value Units
SCF Done: -1245.45514254 Eh
Zero-point correction 0.349231 Eh
Thermal correction to Energy 0.369120 Eh
Thermal correction to Enthalpy 0.370064 Eh
Thermal correction to Gibbs Free Energy 0.297630 Eh
Sum of electronic and zero-point Energies -1245.105912 Eh
Sum of electronic and thermal Energies -1245.086023 Eh
Sum of electronic and thermal Enthalpies -1245.085079 Eh
Sum of electronic and thermal Free Energies -1245.157513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3378 -1.4538 4.6616 5.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7724 -138.5613 -127.5172 -1.6983 -16.3534 6.2083

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