GENERAL INFO

Title: 000285909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O3S
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: -1169.18157439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0663 -2.3113 1.2158 5.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5557 -115.9523 -121.6154 6.7233 -9.1907 0.4003

JOB |

Energies

Energy Value Units
SCF Done: -1169.18158913 Eh
Zero-point correction 0.331005 Eh
Thermal correction to Energy 0.352534 Eh
Thermal correction to Enthalpy 0.353478 Eh
Thermal correction to Gibbs Free Energy 0.281680 Eh
Sum of electronic and zero-point Energies -1168.850584 Eh
Sum of electronic and thermal Energies -1168.829055 Eh
Sum of electronic and thermal Enthalpies -1168.828111 Eh
Sum of electronic and thermal Free Energies -1168.899909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2323 1.8447 1.3074 5.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9940 -114.6061 -121.9355 5.8599 9.1750 0.4070

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