GENERAL INFO

Title: 000143481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -823.986120022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1338 -1.6430 0.1699 3.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0879 -79.0222 -74.3953 -10.1102 -0.6629 0.2579

JOB |

Energies

Energy Value Units
SCF Done: -823.986127095 Eh
Zero-point correction 0.207242 Eh
Thermal correction to Energy 0.219912 Eh
Thermal correction to Enthalpy 0.220856 Eh
Thermal correction to Gibbs Free Energy 0.168553 Eh
Sum of electronic and zero-point Energies -823.778885 Eh
Sum of electronic and thermal Energies -823.766215 Eh
Sum of electronic and thermal Enthalpies -823.765271 Eh
Sum of electronic and thermal Free Energies -823.817575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0502 -1.7885 0.2170 3.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2037 -80.5989 -74.4072 -10.4398 -0.4352 0.3821

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