GENERAL INFO

Title: 000139416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1017.62946848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0001 -1.1112 1.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9322 -99.6362 -109.4331 -0.0059 0.0008 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1017.62946848 Eh
Zero-point correction 0.288483 Eh
Thermal correction to Energy 0.306177 Eh
Thermal correction to Enthalpy 0.307121 Eh
Thermal correction to Gibbs Free Energy 0.236401 Eh
Sum of electronic and zero-point Energies -1017.340985 Eh
Sum of electronic and thermal Energies -1017.323292 Eh
Sum of electronic and thermal Enthalpies -1017.322348 Eh
Sum of electronic and thermal Free Energies -1017.393068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0006 -1.1112 1.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9322 -99.6362 -109.4538 -0.0062 0.0007 -0.0048

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