GENERAL INFO

Title: 000286201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3S
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: -1257.75063259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6071 6.0081 -0.7588 6.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3574 -137.1608 -120.6913 12.7972 6.5522 -1.5065

JOB |

Energies

Energy Value Units
SCF Done: -1257.75060889 Eh
Zero-point correction 0.264158 Eh
Thermal correction to Energy 0.283562 Eh
Thermal correction to Enthalpy 0.284506 Eh
Thermal correction to Gibbs Free Energy 0.213396 Eh
Sum of electronic and zero-point Energies -1257.486450 Eh
Sum of electronic and thermal Energies -1257.467047 Eh
Sum of electronic and thermal Enthalpies -1257.466103 Eh
Sum of electronic and thermal Free Energies -1257.537213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6401 -5.1544 -3.1620 6.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7955 -134.8096 -123.0579 13.4521 0.0657 -5.1736

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