GENERAL INFO

Title: 000230702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140590
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: -1257.79592584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6692 0.3796 -5.9780 6.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1586 -126.5420 -113.8093 -4.7713 -11.9445 -1.9509

JOB |

Energies

Energy Value Units
SCF Done: -1257.79588309 Eh
Zero-point correction 0.265076 Eh
Thermal correction to Energy 0.285251 Eh
Thermal correction to Enthalpy 0.286195 Eh
Thermal correction to Gibbs Free Energy 0.212432 Eh
Sum of electronic and zero-point Energies -1257.530807 Eh
Sum of electronic and thermal Energies -1257.510632 Eh
Sum of electronic and thermal Enthalpies -1257.509688 Eh
Sum of electronic and thermal Free Energies -1257.583451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8560 5.7807 -2.1237 6.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8083 -121.3271 -124.6566 -7.5327 -0.8856 -4.5598

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