GENERAL INFO

Title: 000040677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 O 3 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: -664.935554921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2419 -0.0418 -0.0078 0.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1550 -41.0529 -39.1780 0.8200 9.2425 1.1522

JOB |

Energies

Energy Value Units
SCF Done: -664.935568512 Eh
Zero-point correction 0.076249 Eh
Thermal correction to Energy 0.084521 Eh
Thermal correction to Enthalpy 0.085465 Eh
Thermal correction to Gibbs Free Energy 0.044271 Eh
Sum of electronic and zero-point Energies -664.859320 Eh
Sum of electronic and thermal Energies -664.851048 Eh
Sum of electronic and thermal Enthalpies -664.850103 Eh
Sum of electronic and thermal Free Energies -664.891297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -0.0322 0.2434 0.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1540 -41.9112 -30.2598 0.1311 -0.9283 7.8299

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