GENERAL INFO

Title: 000107189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1050.37857252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2875 0.2651 -1.5197 1.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9102 -94.6344 -93.8819 3.4108 -0.8272 -5.2411

JOB |

Energies

Energy Value Units
SCF Done: -1050.37860847 Eh
Zero-point correction 0.228991 Eh
Thermal correction to Energy 0.243070 Eh
Thermal correction to Enthalpy 0.244014 Eh
Thermal correction to Gibbs Free Energy 0.186964 Eh
Sum of electronic and zero-point Energies -1050.149617 Eh
Sum of electronic and thermal Energies -1050.135539 Eh
Sum of electronic and thermal Enthalpies -1050.134595 Eh
Sum of electronic and thermal Free Energies -1050.191645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3930 0.1305 -1.5139 1.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0032 -95.7315 -93.0158 2.8073 -1.6073 -5.3309

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