GENERAL INFO

Title: 000140042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74013
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: -975.065788549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7390 5.8630 0.0125 6.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6034 -99.9027 -93.4197 -8.1602 -0.0247 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -975.065788739 Eh
Zero-point correction 0.219214 Eh
Thermal correction to Energy 0.233778 Eh
Thermal correction to Enthalpy 0.234722 Eh
Thermal correction to Gibbs Free Energy 0.176318 Eh
Sum of electronic and zero-point Energies -974.846575 Eh
Sum of electronic and thermal Energies -974.832010 Eh
Sum of electronic and thermal Enthalpies -974.831066 Eh
Sum of electronic and thermal Free Energies -974.889471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7944 5.8463 -0.0057 6.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1421 -99.0794 -93.4197 -7.3826 0.0120 0.0119

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