GENERAL INFO

Title: 000274668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO4S
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: -1217.64514317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6471 -3.0325 1.8283 3.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8726 -125.1176 -103.2100 -3.0422 -1.7609 -7.1491

JOB |

Energies

Energy Value Units
SCF Done: -1217.64514280 Eh
Zero-point correction 0.232654 Eh
Thermal correction to Energy 0.249782 Eh
Thermal correction to Enthalpy 0.250726 Eh
Thermal correction to Gibbs Free Energy 0.185878 Eh
Sum of electronic and zero-point Energies -1217.412489 Eh
Sum of electronic and thermal Energies -1217.395361 Eh
Sum of electronic and thermal Enthalpies -1217.394417 Eh
Sum of electronic and thermal Free Energies -1217.459265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3208 1.1163 0.8263 3.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1654 -102.6588 -122.8720 0.2959 -9.4733 -6.0506

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