GENERAL INFO

Title: 000123201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2 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: -896.750083335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4881 -3.2355 0.4501 3.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4894 -73.8372 -80.7097 1.2618 0.9530 -1.0786

JOB |

Energies

Energy Value Units
SCF Done: -896.750099984 Eh
Zero-point correction 0.168130 Eh
Thermal correction to Energy 0.180608 Eh
Thermal correction to Enthalpy 0.181552 Eh
Thermal correction to Gibbs Free Energy 0.128321 Eh
Sum of electronic and zero-point Energies -896.581970 Eh
Sum of electronic and thermal Energies -896.569492 Eh
Sum of electronic and thermal Enthalpies -896.568548 Eh
Sum of electronic and thermal Free Energies -896.621779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4306 -3.2921 0.0053 3.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2395 -73.6187 -80.9374 -1.9459 -0.0507 -0.0054

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