GENERAL INFO

Title: 000257482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO5S
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: -1368.78737263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3018 -6.4927 -6.1025 9.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6241 -131.4887 -130.4471 -32.7195 10.9621 -8.1019

JOB |

Energies

Energy Value Units
SCF Done: -1368.78735973 Eh
Zero-point correction 0.244802 Eh
Thermal correction to Energy 0.264736 Eh
Thermal correction to Enthalpy 0.265681 Eh
Thermal correction to Gibbs Free Energy 0.195087 Eh
Sum of electronic and zero-point Energies -1368.542557 Eh
Sum of electronic and thermal Energies -1368.522623 Eh
Sum of electronic and thermal Enthalpies -1368.521679 Eh
Sum of electronic and thermal Free Energies -1368.592273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4121 6.5453 -6.0212 9.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4976 -129.9183 -129.9260 -32.7660 -11.5044 7.6913

Report data Creative Commons License
This HTML file Creative Commons License