GENERAL INFO

Title: 000239733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3S
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: -1182.82667880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1939 -1.7182 -0.9612 3.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1549 -128.0455 -121.6334 2.9337 9.3186 0.8065

JOB |

Energies

Energy Value Units
SCF Done: -1182.82658317 Eh
Zero-point correction 0.276719 Eh
Thermal correction to Energy 0.295003 Eh
Thermal correction to Enthalpy 0.295947 Eh
Thermal correction to Gibbs Free Energy 0.228346 Eh
Sum of electronic and zero-point Energies -1182.549864 Eh
Sum of electronic and thermal Energies -1182.531581 Eh
Sum of electronic and thermal Enthalpies -1182.530636 Eh
Sum of electronic and thermal Free Energies -1182.598238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1612 1.6598 -1.1534 3.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3571 -127.6188 -121.3729 3.3400 -10.0941 -0.4704

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