GENERAL INFO

Title: 000143480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -784.733943410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8028 2.0301 -0.0100 3.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9435 -74.3286 -67.9303 -8.7087 -1.2980 -0.3313

JOB |

Energies

Energy Value Units
SCF Done: -784.733930117 Eh
Zero-point correction 0.179821 Eh
Thermal correction to Energy 0.190334 Eh
Thermal correction to Enthalpy 0.191278 Eh
Thermal correction to Gibbs Free Energy 0.144005 Eh
Sum of electronic and zero-point Energies -784.554109 Eh
Sum of electronic and thermal Energies -784.543597 Eh
Sum of electronic and thermal Enthalpies -784.542652 Eh
Sum of electronic and thermal Free Energies -784.589925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7106 -2.1446 0.1756 3.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2167 -75.8635 -67.9054 8.8286 0.7004 0.1530

Report data Creative Commons License
This HTML file Creative Commons License