GENERAL INFO

Title: 000224670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O3S
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: -1120.55106968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1713 6.1640 -0.7901 6.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0487 -97.5023 -101.3538 -2.1602 7.1919 -6.4420

JOB |

Energies

Energy Value Units
SCF Done: -1120.55102744 Eh
Zero-point correction 0.212338 Eh
Thermal correction to Energy 0.228449 Eh
Thermal correction to Enthalpy 0.229393 Eh
Thermal correction to Gibbs Free Energy 0.167170 Eh
Sum of electronic and zero-point Energies -1120.338690 Eh
Sum of electronic and thermal Energies -1120.322578 Eh
Sum of electronic and thermal Enthalpies -1120.321634 Eh
Sum of electronic and thermal Free Energies -1120.383857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7566 -6.4091 -0.0164 6.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3694 -95.5046 -103.1100 -3.3203 -5.3799 5.8349

Report data Creative Commons License
This HTML file Creative Commons License