GENERAL INFO

Title: 000154187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1086.05950409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6379 -4.6016 -0.9665 7.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9223 -102.8715 -94.2831 -0.1833 -4.3926 -2.8366

JOB |

Energies

Energy Value Units
SCF Done: -1086.05947062 Eh
Zero-point correction 0.200622 Eh
Thermal correction to Energy 0.216053 Eh
Thermal correction to Enthalpy 0.216998 Eh
Thermal correction to Gibbs Free Energy 0.152928 Eh
Sum of electronic and zero-point Energies -1085.858848 Eh
Sum of electronic and thermal Energies -1085.843417 Eh
Sum of electronic and thermal Enthalpies -1085.842473 Eh
Sum of electronic and thermal Free Energies -1085.906542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6301 -4.6136 -0.9551 7.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2572 -102.0784 -93.3838 3.4292 -3.8069 -1.7559

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