GENERAL INFO

Title: 000260051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O3S
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: -1235.86994808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4073 -2.3161 -0.0895 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6688 -113.2474 -122.2026 -7.7125 -3.3163 -0.4155

JOB |

Energies

Energy Value Units
SCF Done: -1235.86995437 Eh
Zero-point correction 0.250337 Eh
Thermal correction to Energy 0.269132 Eh
Thermal correction to Enthalpy 0.270076 Eh
Thermal correction to Gibbs Free Energy 0.200300 Eh
Sum of electronic and zero-point Energies -1235.619617 Eh
Sum of electronic and thermal Energies -1235.600822 Eh
Sum of electronic and thermal Enthalpies -1235.599878 Eh
Sum of electronic and thermal Free Energies -1235.669655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4723 2.2702 0.4025 2.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2192 -113.6407 -122.4865 9.6456 1.0525 0.2196

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