GENERAL INFO

Title: 000073097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2 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: -975.198450944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5269 -1.4026 -0.1223 2.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6829 -103.5343 -89.0238 1.0210 -4.5277 0.4516

JOB |

Energies

Energy Value Units
SCF Done: -975.198453022 Eh
Zero-point correction 0.219926 Eh
Thermal correction to Energy 0.235122 Eh
Thermal correction to Enthalpy 0.236066 Eh
Thermal correction to Gibbs Free Energy 0.178069 Eh
Sum of electronic and zero-point Energies -974.978527 Eh
Sum of electronic and thermal Energies -974.963331 Eh
Sum of electronic and thermal Enthalpies -974.962387 Eh
Sum of electronic and thermal Free Energies -975.020384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5433 -1.3839 -0.1329 2.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7919 -103.2554 -89.7229 0.4779 -4.5574 -3.0937

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