GENERAL INFO

Title: 000235965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O4S
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: -1309.69327669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3587 7.2056 -3.0984 8.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1667 -138.5566 -109.7709 8.4022 -10.5749 3.1792

JOB |

Energies

Energy Value Units
SCF Done: -1309.69327232 Eh
Zero-point correction 0.231283 Eh
Thermal correction to Energy 0.249974 Eh
Thermal correction to Enthalpy 0.250918 Eh
Thermal correction to Gibbs Free Energy 0.182495 Eh
Sum of electronic and zero-point Energies -1309.461989 Eh
Sum of electronic and thermal Energies -1309.443298 Eh
Sum of electronic and thermal Enthalpies -1309.442354 Eh
Sum of electronic and thermal Free Energies -1309.510777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8274 6.1150 -5.3357 8.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3663 -124.9548 -122.5648 -12.9778 10.2353 10.8707

Report data Creative Commons License
This HTML file Creative Commons License