GENERAL INFO

Title: 000285655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO4S
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: -1219.91541945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4871 2.7131 -0.9857 3.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0187 -123.2421 -117.0730 3.3581 1.3648 11.4462

JOB |

Energies

Energy Value Units
SCF Done: -1219.91534889 Eh
Zero-point correction 0.271979 Eh
Thermal correction to Energy 0.291824 Eh
Thermal correction to Enthalpy 0.292768 Eh
Thermal correction to Gibbs Free Energy 0.220638 Eh
Sum of electronic and zero-point Energies -1219.643370 Eh
Sum of electronic and thermal Energies -1219.623525 Eh
Sum of electronic and thermal Enthalpies -1219.622581 Eh
Sum of electronic and thermal Free Energies -1219.694711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1812 2.8024 -1.3814 3.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4874 -120.4018 -120.7472 -1.0936 1.9088 11.2370

Report data Creative Commons License
This HTML file Creative Commons License