GENERAL INFO

Title: 000268975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2S
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: -1274.73347849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0045 -7.7529 2.9155 8.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5434 -134.4187 -122.8304 15.2277 5.1761 0.0485

JOB |

Energies

Energy Value Units
SCF Done: -1274.73349034 Eh
Zero-point correction 0.261581 Eh
Thermal correction to Energy 0.280683 Eh
Thermal correction to Enthalpy 0.281627 Eh
Thermal correction to Gibbs Free Energy 0.211084 Eh
Sum of electronic and zero-point Energies -1274.471909 Eh
Sum of electronic and thermal Energies -1274.452808 Eh
Sum of electronic and thermal Enthalpies -1274.451864 Eh
Sum of electronic and thermal Free Energies -1274.522407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6813 7.7093 -3.1170 8.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7287 -134.0435 -123.0601 -14.0056 -5.4202 -0.3266

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