GENERAL INFO

Title: 000262271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3S
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: -1180.40215510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3476 -6.9162 0.9790 8.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1805 -116.8793 -107.6240 -12.1573 -6.0198 0.4935

JOB |

Energies

Energy Value Units
SCF Done: -1180.40217056 Eh
Zero-point correction 0.231742 Eh
Thermal correction to Energy 0.249153 Eh
Thermal correction to Enthalpy 0.250097 Eh
Thermal correction to Gibbs Free Energy 0.184284 Eh
Sum of electronic and zero-point Energies -1180.170428 Eh
Sum of electronic and thermal Energies -1180.153017 Eh
Sum of electronic and thermal Enthalpies -1180.152073 Eh
Sum of electronic and thermal Free Energies -1180.217887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5626 6.8045 0.7590 8.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9995 -114.7687 -107.7768 -11.3547 6.4440 0.0316

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