GENERAL INFO

Title: 000221221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O2S
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: -1237.88789167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0881 -4.9560 3.0513 6.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6434 -126.5152 -130.3072 -14.5468 4.5792 10.1101

JOB |

Energies

Energy Value Units
SCF Done: -1237.88793144 Eh
Zero-point correction 0.280323 Eh
Thermal correction to Energy 0.298894 Eh
Thermal correction to Enthalpy 0.299838 Eh
Thermal correction to Gibbs Free Energy 0.232498 Eh
Sum of electronic and zero-point Energies -1237.607608 Eh
Sum of electronic and thermal Energies -1237.589038 Eh
Sum of electronic and thermal Enthalpies -1237.588093 Eh
Sum of electronic and thermal Free Energies -1237.655433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3369 4.7867 -3.0598 6.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4089 -126.3969 -130.4732 12.3596 -3.9995 9.9694

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