GENERAL INFO

Title: 000098093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -745.462681029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2395 -0.2322 -2.3359 2.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0614 -58.9015 -65.2479 -2.7500 4.9336 1.2471

JOB |

Energies

Energy Value Units
SCF Done: -745.462628483 Eh
Zero-point correction 0.152460 Eh
Thermal correction to Energy 0.162070 Eh
Thermal correction to Enthalpy 0.163014 Eh
Thermal correction to Gibbs Free Energy 0.117057 Eh
Sum of electronic and zero-point Energies -745.310168 Eh
Sum of electronic and thermal Energies -745.300559 Eh
Sum of electronic and thermal Enthalpies -745.299615 Eh
Sum of electronic and thermal Free Energies -745.345572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2699 2.0248 1.1555 2.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5697 -60.5735 -63.1676 -2.3774 -4.5964 -3.0464

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