GENERAL INFO

Title: 000272253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O3S
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: -894.356886013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1297 -3.4157 -1.9052 7.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1036 -65.7560 -75.8454 -4.1066 6.6858 -7.4630

JOB |

Energies

Energy Value Units
SCF Done: -894.356910281 Eh
Zero-point correction 0.138224 Eh
Thermal correction to Energy 0.147620 Eh
Thermal correction to Enthalpy 0.148564 Eh
Thermal correction to Gibbs Free Energy 0.103522 Eh
Sum of electronic and zero-point Energies -894.218686 Eh
Sum of electronic and thermal Energies -894.209290 Eh
Sum of electronic and thermal Enthalpies -894.208346 Eh
Sum of electronic and thermal Free Energies -894.253389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2787 3.1918 -1.8054 7.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0052 -65.8418 -75.4857 -2.1774 -6.9055 8.0256

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