GENERAL INFO

Title: 000097797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -821.583710977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1994 0.3528 -0.7310 1.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5428 -70.0280 -77.1324 3.0997 -1.7376 6.5086

JOB |

Energies

Energy Value Units
SCF Done: -821.583626718 Eh
Zero-point correction 0.166882 Eh
Thermal correction to Energy 0.176633 Eh
Thermal correction to Enthalpy 0.177577 Eh
Thermal correction to Gibbs Free Energy 0.130098 Eh
Sum of electronic and zero-point Energies -821.416744 Eh
Sum of electronic and thermal Energies -821.406994 Eh
Sum of electronic and thermal Enthalpies -821.406050 Eh
Sum of electronic and thermal Free Energies -821.453529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1449 0.5118 0.7239 1.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6787 -71.9940 -74.4339 -4.2742 -2.3885 -6.9214

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