GENERAL INFO

Title: 000208881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 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: -1171.25264666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8087 1.7771 -0.1366 1.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3868 -116.2958 -125.9505 -0.0340 8.1995 14.6254

JOB |

Energies

Energy Value Units
SCF Done: -1171.25258715 Eh
Zero-point correction 0.349115 Eh
Thermal correction to Energy 0.370072 Eh
Thermal correction to Enthalpy 0.371017 Eh
Thermal correction to Gibbs Free Energy 0.294716 Eh
Sum of electronic and zero-point Energies -1170.903472 Eh
Sum of electronic and thermal Energies -1170.882515 Eh
Sum of electronic and thermal Enthalpies -1170.881571 Eh
Sum of electronic and thermal Free Energies -1170.957871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0473 1.6386 0.2222 1.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0080 -115.0601 -127.3665 -1.3262 9.9465 -12.7470

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