GENERAL INFO

Title: 000191256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115259
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: -1050.38659856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3170 -0.0273 -0.6939 2.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9572 -98.2995 -95.7155 -6.6799 0.0120 -0.5291

JOB |

Energies

Energy Value Units
SCF Done: -1050.38659161 Eh
Zero-point correction 0.227893 Eh
Thermal correction to Energy 0.243801 Eh
Thermal correction to Enthalpy 0.244745 Eh
Thermal correction to Gibbs Free Energy 0.182241 Eh
Sum of electronic and zero-point Energies -1050.158699 Eh
Sum of electronic and thermal Energies -1050.142791 Eh
Sum of electronic and thermal Enthalpies -1050.141847 Eh
Sum of electronic and thermal Free Energies -1050.204351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2875 -0.2610 0.7407 2.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6562 -97.7850 -95.8151 6.9676 0.7604 0.0104

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