GENERAL INFO

Title: 000298570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187428
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: -1243.85123117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6232 2.1840 1.4716 6.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4200 -104.8271 -135.4951 1.1205 -0.2147 4.9373

JOB |

Energies

Energy Value Units
SCF Done: -1243.85111584 Eh
Zero-point correction 0.309330 Eh
Thermal correction to Energy 0.328532 Eh
Thermal correction to Enthalpy 0.329477 Eh
Thermal correction to Gibbs Free Energy 0.260785 Eh
Sum of electronic and zero-point Energies -1243.541786 Eh
Sum of electronic and thermal Energies -1243.522583 Eh
Sum of electronic and thermal Enthalpies -1243.521639 Eh
Sum of electronic and thermal Free Energies -1243.590331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5820 -5.0417 0.5523 6.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9213 -113.6665 -135.6109 -13.1642 2.1179 -3.5393

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