GENERAL INFO

Title: 000272766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2S
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: -1106.63787670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7811 0.9299 0.5967 2.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6664 -102.7788 -111.4358 -0.4698 -2.1562 -3.7057

JOB |

Energies

Energy Value Units
SCF Done: -1106.63785027 Eh
Zero-point correction 0.251376 Eh
Thermal correction to Energy 0.268567 Eh
Thermal correction to Enthalpy 0.269511 Eh
Thermal correction to Gibbs Free Energy 0.205207 Eh
Sum of electronic and zero-point Energies -1106.386474 Eh
Sum of electronic and thermal Energies -1106.369284 Eh
Sum of electronic and thermal Enthalpies -1106.368339 Eh
Sum of electronic and thermal Free Energies -1106.432644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7231 0.8367 0.8518 2.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2254 -102.2290 -112.0132 -0.5802 0.7232 -2.5563

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