GENERAL INFO

Title: 000284521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3S
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: -1049.04927946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7324 2.3427 3.0213 4.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2819 -108.0258 -102.3874 -5.1660 -1.3485 0.1500

JOB |

Energies

Energy Value Units
SCF Done: -1049.04928515 Eh
Zero-point correction 0.206090 Eh
Thermal correction to Energy 0.220336 Eh
Thermal correction to Enthalpy 0.221280 Eh
Thermal correction to Gibbs Free Energy 0.163837 Eh
Sum of electronic and zero-point Energies -1048.843195 Eh
Sum of electronic and thermal Energies -1048.828949 Eh
Sum of electronic and thermal Enthalpies -1048.828005 Eh
Sum of electronic and thermal Free Energies -1048.885448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5204 2.0772 -3.3155 4.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4797 -106.1075 -101.7704 8.4431 -1.5719 -0.3863

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