GENERAL INFO

Title: 000095919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1167.87977826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 3.1713 0.0039 3.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7384 -106.6828 -114.3517 -0.0144 11.1427 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1167.87976425 Eh
Zero-point correction 0.298513 Eh
Thermal correction to Energy 0.317020 Eh
Thermal correction to Enthalpy 0.317964 Eh
Thermal correction to Gibbs Free Energy 0.245975 Eh
Sum of electronic and zero-point Energies -1167.581252 Eh
Sum of electronic and thermal Energies -1167.562744 Eh
Sum of electronic and thermal Enthalpies -1167.561800 Eh
Sum of electronic and thermal Free Energies -1167.633789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 3.1713 -0.0029 3.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9449 -107.4657 -114.1462 0.0096 11.1647 -0.0013

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