GENERAL INFO

Title: 000265125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2S
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: -936.001470064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4003 1.7824 -1.5163 2.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8590 -76.8841 -87.6425 -10.4863 -0.5672 2.0775

JOB |

Energies

Energy Value Units
SCF Done: -936.001435861 Eh
Zero-point correction 0.196350 Eh
Thermal correction to Energy 0.209981 Eh
Thermal correction to Enthalpy 0.210925 Eh
Thermal correction to Gibbs Free Energy 0.154003 Eh
Sum of electronic and zero-point Energies -935.805086 Eh
Sum of electronic and thermal Energies -935.791455 Eh
Sum of electronic and thermal Enthalpies -935.790511 Eh
Sum of electronic and thermal Free Energies -935.847433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1103 -1.5079 -1.9817 2.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3872 -79.8055 -88.1232 -10.7417 -2.2939 -0.0709

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