GENERAL INFO

Title: 000078386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -858.685793706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3840 0.5084 1.6335 1.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7441 -65.4309 -77.3796 2.5924 -0.0221 2.8042

JOB |

Energies

Energy Value Units
SCF Done: -858.685796249 Eh
Zero-point correction 0.162927 Eh
Thermal correction to Energy 0.174067 Eh
Thermal correction to Enthalpy 0.175011 Eh
Thermal correction to Gibbs Free Energy 0.123158 Eh
Sum of electronic and zero-point Energies -858.522869 Eh
Sum of electronic and thermal Energies -858.511729 Eh
Sum of electronic and thermal Enthalpies -858.510785 Eh
Sum of electronic and thermal Free Energies -858.562638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4090 0.5495 1.6142 1.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6464 -65.2593 -77.4292 2.6978 -0.1399 2.6183

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