GENERAL INFO

Title: 000298322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4S
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: -1256.95925506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9966 -2.2546 0.7610 3.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0402 -115.6882 -119.4685 -1.6630 17.0607 2.1143

JOB |

Energies

Energy Value Units
SCF Done: -1256.95926254 Eh
Zero-point correction 0.259513 Eh
Thermal correction to Energy 0.279337 Eh
Thermal correction to Enthalpy 0.280281 Eh
Thermal correction to Gibbs Free Energy 0.206624 Eh
Sum of electronic and zero-point Energies -1256.699750 Eh
Sum of electronic and thermal Energies -1256.679926 Eh
Sum of electronic and thermal Enthalpies -1256.678981 Eh
Sum of electronic and thermal Free Energies -1256.752638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1995 1.8522 0.9869 3.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4835 -120.9590 -112.9026 14.9874 -8.2922 0.7598

Report data Creative Commons License
This HTML file Creative Commons License