GENERAL INFO

Title: 000284424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2S
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: -975.104586456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5679 4.3716 3.5779 5.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4357 -99.1532 -95.3208 -3.5223 -5.7343 -6.1320

JOB |

Energies

Energy Value Units
SCF Done: -975.104585041 Eh
Zero-point correction 0.225104 Eh
Thermal correction to Energy 0.238645 Eh
Thermal correction to Enthalpy 0.239590 Eh
Thermal correction to Gibbs Free Energy 0.184136 Eh
Sum of electronic and zero-point Energies -974.879481 Eh
Sum of electronic and thermal Energies -974.865940 Eh
Sum of electronic and thermal Enthalpies -974.864996 Eh
Sum of electronic and thermal Free Energies -974.920449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4347 -4.6143 -3.3197 5.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4228 -98.9958 -94.0757 3.5488 5.2367 -5.1739

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