GENERAL INFO

Title: 000077632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 4 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: -969.568539905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7348 1.5486 -1.3183 3.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8421 -77.8524 -81.8283 -2.3240 -7.9653 -0.5396

JOB |

Energies

Energy Value Units
SCF Done: -969.568527075 Eh
Zero-point correction 0.139367 Eh
Thermal correction to Energy 0.151807 Eh
Thermal correction to Enthalpy 0.152752 Eh
Thermal correction to Gibbs Free Energy 0.100778 Eh
Sum of electronic and zero-point Energies -969.429160 Eh
Sum of electronic and thermal Energies -969.416720 Eh
Sum of electronic and thermal Enthalpies -969.415776 Eh
Sum of electronic and thermal Free Energies -969.467749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5726 1.8282 1.2862 3.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4377 -77.3567 -82.6352 2.6355 -7.5824 -0.2935

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