GENERAL INFO

Title: 000294410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3S
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: -1104.50607174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8526 -5.9602 1.3232 6.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5983 -102.0589 -102.5781 -5.0628 7.1265 -0.1204

JOB |

Energies

Energy Value Units
SCF Done: -1104.50608019 Eh
Zero-point correction 0.220489 Eh
Thermal correction to Energy 0.237322 Eh
Thermal correction to Enthalpy 0.238267 Eh
Thermal correction to Gibbs Free Energy 0.172789 Eh
Sum of electronic and zero-point Energies -1104.285592 Eh
Sum of electronic and thermal Energies -1104.268758 Eh
Sum of electronic and thermal Enthalpies -1104.267814 Eh
Sum of electronic and thermal Free Energies -1104.333291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7625 -5.8563 -1.7673 6.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2845 -103.5936 -101.8603 2.3343 6.9559 0.3107

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