GENERAL INFO

Title: 000268905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2S
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: -1084.64478183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2746 -2.8459 0.0934 3.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3954 -104.8958 -103.5379 -1.6612 -11.8203 -1.8728

JOB |

Energies

Energy Value Units
SCF Done: -1084.64483154 Eh
Zero-point correction 0.235979 Eh
Thermal correction to Energy 0.252041 Eh
Thermal correction to Enthalpy 0.252985 Eh
Thermal correction to Gibbs Free Energy 0.189271 Eh
Sum of electronic and zero-point Energies -1084.408853 Eh
Sum of electronic and thermal Energies -1084.392791 Eh
Sum of electronic and thermal Enthalpies -1084.391847 Eh
Sum of electronic and thermal Free Energies -1084.455561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8935 -2.9795 0.2387 3.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7112 -105.5976 -102.4427 -2.0850 -11.5809 -0.1502

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