GENERAL INFO

Title: 000274099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O3S
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: -1125.31642756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 -0.9574 -1.0320 1.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5407 -107.2475 -109.9418 1.4148 -3.3815 3.3365

JOB |

Energies

Energy Value Units
SCF Done: -1125.31645254 Eh
Zero-point correction 0.217847 Eh
Thermal correction to Energy 0.234099 Eh
Thermal correction to Enthalpy 0.235043 Eh
Thermal correction to Gibbs Free Energy 0.171051 Eh
Sum of electronic and zero-point Energies -1125.098606 Eh
Sum of electronic and thermal Energies -1125.082353 Eh
Sum of electronic and thermal Enthalpies -1125.081409 Eh
Sum of electronic and thermal Free Energies -1125.145402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 1.0071 -0.9802 1.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5248 -107.2582 -110.2245 -0.0025 3.4701 -3.1940

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