GENERAL INFO

Title: 000236381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O2S
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: -1050.15457282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2309 -0.2235 0.6589 0.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5674 -87.3003 -104.4872 0.4755 -1.4349 4.6262

JOB |

Energies

Energy Value Units
SCF Done: -1050.15454728 Eh
Zero-point correction 0.214321 Eh
Thermal correction to Energy 0.228957 Eh
Thermal correction to Enthalpy 0.229901 Eh
Thermal correction to Gibbs Free Energy 0.169164 Eh
Sum of electronic and zero-point Energies -1049.940226 Eh
Sum of electronic and thermal Energies -1049.925591 Eh
Sum of electronic and thermal Enthalpies -1049.924647 Eh
Sum of electronic and thermal Free Energies -1049.985383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2841 0.2774 -0.6157 0.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9264 -89.9601 -102.5295 -2.2306 -0.0550 7.3643

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