GENERAL INFO

Title: 000236243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3S
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: -1141.33253916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0367 3.6892 0.4815 3.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7921 -111.4699 -106.3812 -18.0269 -2.5100 -1.1327

JOB |

Energies

Energy Value Units
SCF Done: -1141.33252823 Eh
Zero-point correction 0.204927 Eh
Thermal correction to Energy 0.220220 Eh
Thermal correction to Enthalpy 0.221164 Eh
Thermal correction to Gibbs Free Energy 0.159912 Eh
Sum of electronic and zero-point Energies -1141.127601 Eh
Sum of electronic and thermal Energies -1141.112309 Eh
Sum of electronic and thermal Enthalpies -1141.111364 Eh
Sum of electronic and thermal Free Energies -1141.172617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1084 -3.6900 -0.2667 3.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4542 -111.3311 -106.1526 17.0400 1.9657 -0.1697

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