GENERAL INFO

Title: 000024106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 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: -881.394569579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5416 -0.1078 0.6448 5.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1982 -86.1660 -86.7940 -1.6530 -4.7585 -0.3638

JOB |

Energies

Energy Value Units
SCF Done: -881.394711945 Eh
Zero-point correction 0.254722 Eh
Thermal correction to Energy 0.268595 Eh
Thermal correction to Enthalpy 0.269539 Eh
Thermal correction to Gibbs Free Energy 0.214533 Eh
Sum of electronic and zero-point Energies -881.139989 Eh
Sum of electronic and thermal Energies -881.126117 Eh
Sum of electronic and thermal Enthalpies -881.125173 Eh
Sum of electronic and thermal Free Energies -881.180179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5207 -0.8135 -0.0257 5.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9139 -87.8419 -85.8890 6.6619 -0.0728 0.0744

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