GENERAL INFO

Title: 000286894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185243
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: -1368.69299441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9780 -0.8994 1.5669 4.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3864 -125.3420 -139.1024 5.5342 -13.6964 9.9997

JOB |

Energies

Energy Value Units
SCF Done: -1368.69306541 Eh
Zero-point correction 0.244080 Eh
Thermal correction to Energy 0.264613 Eh
Thermal correction to Enthalpy 0.265558 Eh
Thermal correction to Gibbs Free Energy 0.190919 Eh
Sum of electronic and zero-point Energies -1368.448986 Eh
Sum of electronic and thermal Energies -1368.428452 Eh
Sum of electronic and thermal Enthalpies -1368.427508 Eh
Sum of electronic and thermal Free Energies -1368.502147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9572 0.4557 -1.7946 4.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8630 -122.5866 -141.2722 -3.6704 14.4870 7.4903

Report data Creative Commons License
This HTML file Creative Commons License