GENERAL INFO

Title: 000238717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2S
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: -1105.27581730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1643 7.0314 2.0377 7.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1469 -114.7560 -103.2823 10.9327 7.5644 -2.3200

JOB |

Energies

Energy Value Units
SCF Done: -1105.27582579 Eh
Zero-point correction 0.227142 Eh
Thermal correction to Energy 0.242922 Eh
Thermal correction to Enthalpy 0.243866 Eh
Thermal correction to Gibbs Free Energy 0.181925 Eh
Sum of electronic and zero-point Energies -1105.048684 Eh
Sum of electronic and thermal Energies -1105.032904 Eh
Sum of electronic and thermal Enthalpies -1105.031959 Eh
Sum of electronic and thermal Free Energies -1105.093901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0947 7.0819 -1.9326 7.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4741 -113.2025 -103.3664 -10.1943 7.0667 1.9210

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