GENERAL INFO

Title: 000051584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 2 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: -1171.51995070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5990 2.8276 0.0123 2.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5996 -119.0970 -122.4733 -0.1215 -6.5077 0.7922

JOB |

Energies

Energy Value Units
SCF Done: -1171.52014085 Eh
Zero-point correction 0.361078 Eh
Thermal correction to Energy 0.384062 Eh
Thermal correction to Enthalpy 0.385006 Eh
Thermal correction to Gibbs Free Energy 0.307969 Eh
Sum of electronic and zero-point Energies -1171.159063 Eh
Sum of electronic and thermal Energies -1171.136079 Eh
Sum of electronic and thermal Enthalpies -1171.135135 Eh
Sum of electronic and thermal Free Energies -1171.212172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0948 2.6676 -0.1872 2.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7065 -119.0704 -123.1649 -0.7413 -6.1586 -0.1615

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