GENERAL INFO

Title: 000268559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16OS
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: -1091.58622951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3790 -2.0140 0.6247 2.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5152 -117.0373 -114.4176 3.2608 -2.0307 -0.4662

JOB |

Energies

Energy Value Units
SCF Done: -1091.58625354 Eh
Zero-point correction 0.274580 Eh
Thermal correction to Energy 0.290202 Eh
Thermal correction to Enthalpy 0.291146 Eh
Thermal correction to Gibbs Free Energy 0.230358 Eh
Sum of electronic and zero-point Energies -1091.311673 Eh
Sum of electronic and thermal Energies -1091.296051 Eh
Sum of electronic and thermal Enthalpies -1091.295107 Eh
Sum of electronic and thermal Free Energies -1091.355895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1532 -2.0531 0.8957 2.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3655 -114.1006 -116.0234 -6.2050 0.5586 1.1994

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