GENERAL INFO

Title: 000264831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3S
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: -1128.73378898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4096 -1.2145 3.4242 3.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2814 -111.0307 -127.9113 -3.2215 5.9291 10.0507

JOB |

Energies

Energy Value Units
SCF Done: -1128.73369214 Eh
Zero-point correction 0.279398 Eh
Thermal correction to Energy 0.298945 Eh
Thermal correction to Enthalpy 0.299890 Eh
Thermal correction to Gibbs Free Energy 0.229293 Eh
Sum of electronic and zero-point Energies -1128.454294 Eh
Sum of electronic and thermal Energies -1128.434747 Eh
Sum of electronic and thermal Enthalpies -1128.433803 Eh
Sum of electronic and thermal Free Energies -1128.504400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7447 -3.0076 -1.7617 3.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2478 -123.5186 -112.6939 4.3149 -0.7606 -10.3862

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