GENERAL INFO

Title: 000297810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO4S
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: -1335.24195863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8926 5.6821 -5.5900 8.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1308 -131.8557 -129.9068 -10.1330 -20.5745 5.0192

JOB |

Energies

Energy Value Units
SCF Done: -1335.24188328 Eh
Zero-point correction 0.312601 Eh
Thermal correction to Energy 0.334899 Eh
Thermal correction to Enthalpy 0.335843 Eh
Thermal correction to Gibbs Free Energy 0.257825 Eh
Sum of electronic and zero-point Energies -1334.929282 Eh
Sum of electronic and thermal Energies -1334.906984 Eh
Sum of electronic and thermal Enthalpies -1334.906040 Eh
Sum of electronic and thermal Free Energies -1334.984059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0818 7.7992 -1.5260 8.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0332 -137.0583 -131.3628 -13.5233 -21.9459 1.3643

Report data Creative Commons License
This HTML file Creative Commons License