GENERAL INFO

Title: 000283640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O2S
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: -1243.82174812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6232 5.8231 3.8138 8.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9426 -110.1218 -136.0636 -7.1871 -15.1081 3.8384

JOB |

Energies

Energy Value Units
SCF Done: -1243.82168162 Eh
Zero-point correction 0.303690 Eh
Thermal correction to Energy 0.325205 Eh
Thermal correction to Enthalpy 0.326149 Eh
Thermal correction to Gibbs Free Energy 0.251033 Eh
Sum of electronic and zero-point Energies -1243.517991 Eh
Sum of electronic and thermal Energies -1243.496477 Eh
Sum of electronic and thermal Enthalpies -1243.495533 Eh
Sum of electronic and thermal Free Energies -1243.570649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7465 -5.1249 4.5867 8.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0348 -113.8908 -134.4902 -2.8206 15.1351 -4.9150

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