GENERAL INFO

Title: 000283641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O2S
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: -1170.09843449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2442 4.6333 -3.6596 7.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4748 -108.0534 -125.8916 -1.7974 14.2065 -3.0841

JOB |

Energies

Energy Value Units
SCF Done: -1170.09847761 Eh
Zero-point correction 0.333723 Eh
Thermal correction to Energy 0.356525 Eh
Thermal correction to Enthalpy 0.357469 Eh
Thermal correction to Gibbs Free Energy 0.279616 Eh
Sum of electronic and zero-point Energies -1169.764755 Eh
Sum of electronic and thermal Energies -1169.741953 Eh
Sum of electronic and thermal Enthalpies -1169.741009 Eh
Sum of electronic and thermal Free Energies -1169.818861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9683 -4.3015 -4.3774 7.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7977 -110.3888 -124.1406 1.2062 -13.9154 3.1558

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