GENERAL INFO

Title: 000268246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3S
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: -1258.91926645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6063 -3.9555 -2.3659 4.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8901 -120.7702 -123.5210 -0.0545 -5.9312 -8.5281

JOB |

Energies

Energy Value Units
SCF Done: -1258.91929778 Eh
Zero-point correction 0.287851 Eh
Thermal correction to Energy 0.307396 Eh
Thermal correction to Enthalpy 0.308340 Eh
Thermal correction to Gibbs Free Energy 0.240027 Eh
Sum of electronic and zero-point Energies -1258.631447 Eh
Sum of electronic and thermal Energies -1258.611902 Eh
Sum of electronic and thermal Enthalpies -1258.610958 Eh
Sum of electronic and thermal Free Energies -1258.679271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7625 2.3630 3.2571 4.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3559 -116.8148 -127.2511 -3.5311 7.0781 -4.0320

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