GENERAL INFO

Title: 000013066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1051.41957986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2947 4.5174 0.0254 5.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0980 -110.3205 -96.3317 -4.2113 -0.0480 -0.1519

JOB |

Energies

Energy Value Units
SCF Done: -1051.41957800 Eh
Zero-point correction 0.247619 Eh
Thermal correction to Energy 0.264237 Eh
Thermal correction to Enthalpy 0.265181 Eh
Thermal correction to Gibbs Free Energy 0.201480 Eh
Sum of electronic and zero-point Energies -1051.171959 Eh
Sum of electronic and thermal Energies -1051.155341 Eh
Sum of electronic and thermal Enthalpies -1051.154397 Eh
Sum of electronic and thermal Free Energies -1051.218098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2720 -4.5289 -0.0296 5.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3245 -109.2141 -96.3321 5.4888 0.0495 -0.1679

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