GENERAL INFO

Title: 000282253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2S
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: -896.554416848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1287 6.0996 1.2408 6.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1489 -89.3503 -77.6775 7.3219 2.3486 -2.5817

JOB |

Energies

Energy Value Units
SCF Done: -896.554430341 Eh
Zero-point correction 0.165139 Eh
Thermal correction to Energy 0.177659 Eh
Thermal correction to Enthalpy 0.178603 Eh
Thermal correction to Gibbs Free Energy 0.125521 Eh
Sum of electronic and zero-point Energies -896.389291 Eh
Sum of electronic and thermal Energies -896.376771 Eh
Sum of electronic and thermal Enthalpies -896.375827 Eh
Sum of electronic and thermal Free Energies -896.428909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0979 -5.4211 -3.0704 6.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6399 -85.1514 -80.4008 5.6897 2.3801 -5.1585

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