GENERAL INFO

Title: 000286218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO4S
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: -1332.87839664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2575 6.2849 -1.3854 6.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7362 -140.5362 -125.9330 13.3436 19.7346 -6.0098

JOB |

Energies

Energy Value Units
SCF Done: -1332.87837753 Eh
Zero-point correction 0.268720 Eh
Thermal correction to Energy 0.289763 Eh
Thermal correction to Enthalpy 0.290707 Eh
Thermal correction to Gibbs Free Energy 0.215921 Eh
Sum of electronic and zero-point Energies -1332.609657 Eh
Sum of electronic and thermal Energies -1332.588615 Eh
Sum of electronic and thermal Enthalpies -1332.587671 Eh
Sum of electronic and thermal Free Energies -1332.662457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4069 -4.6987 -4.3176 6.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8224 -141.4303 -126.2126 21.2352 -9.1873 -3.2515

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