GENERAL INFO

Title: 000262294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168554
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: -1257.82523099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3722 0.6259 -3.0291 4.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2486 -126.6977 -126.2206 18.6359 1.0134 6.4681

JOB |

Energies

Energy Value Units
SCF Done: -1257.82524146 Eh
Zero-point correction 0.266174 Eh
Thermal correction to Energy 0.285794 Eh
Thermal correction to Enthalpy 0.286738 Eh
Thermal correction to Gibbs Free Energy 0.214279 Eh
Sum of electronic and zero-point Energies -1257.559068 Eh
Sum of electronic and thermal Energies -1257.539447 Eh
Sum of electronic and thermal Enthalpies -1257.538503 Eh
Sum of electronic and thermal Free Energies -1257.610962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2767 -2.0108 -2.4818 4.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9838 -131.1240 -121.6026 16.8443 -8.8695 -2.6732

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