GENERAL INFO

Title: 000142403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 1 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: -1053.47476396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6521 -0.1798 3.1192 3.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9496 -95.5070 -119.2434 0.1626 3.2097 1.6147

JOB |

Energies

Energy Value Units
SCF Done: -1053.47479546 Eh
Zero-point correction 0.269089 Eh
Thermal correction to Energy 0.283552 Eh
Thermal correction to Enthalpy 0.284496 Eh
Thermal correction to Gibbs Free Energy 0.228534 Eh
Sum of electronic and zero-point Energies -1053.205706 Eh
Sum of electronic and thermal Energies -1053.191244 Eh
Sum of electronic and thermal Enthalpies -1053.190300 Eh
Sum of electronic and thermal Free Energies -1053.246261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8196 0.1160 -3.0827 3.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5743 -95.4574 -119.3587 -0.1940 -4.5290 1.1694

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