GENERAL INFO

Title: 000255423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3S
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: -1143.54883314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5617 3.0450 -0.5747 3.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7270 -120.8836 -106.9586 -1.9863 -0.8442 -0.1450

JOB |

Energies

Energy Value Units
SCF Done: -1143.54883401 Eh
Zero-point correction 0.248983 Eh
Thermal correction to Energy 0.265558 Eh
Thermal correction to Enthalpy 0.266502 Eh
Thermal correction to Gibbs Free Energy 0.203039 Eh
Sum of electronic and zero-point Energies -1143.299851 Eh
Sum of electronic and thermal Energies -1143.283276 Eh
Sum of electronic and thermal Enthalpies -1143.282332 Eh
Sum of electronic and thermal Free Energies -1143.345795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5433 3.0571 -0.5600 3.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9975 -120.1431 -106.9425 -1.7490 -1.1008 -0.3372

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