GENERAL INFO

Title: 000290029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182914
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: -1274.70458047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 -2.4068 1.6525 2.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2652 -139.5173 -135.9607 -1.7011 -2.4152 5.0365

JOB |

Energies

Energy Value Units
SCF Done: -1274.70451230 Eh
Zero-point correction 0.261902 Eh
Thermal correction to Energy 0.280358 Eh
Thermal correction to Enthalpy 0.281302 Eh
Thermal correction to Gibbs Free Energy 0.214389 Eh
Sum of electronic and zero-point Energies -1274.442610 Eh
Sum of electronic and thermal Energies -1274.424155 Eh
Sum of electronic and thermal Enthalpies -1274.423210 Eh
Sum of electronic and thermal Free Energies -1274.490123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0272 -2.9195 0.0060 2.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3824 -141.8617 -132.2821 0.0489 -3.4966 -0.0924

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