GENERAL INFO

Title: 000284477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2S
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: -1236.63202200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5609 -4.7461 7.0708 8.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3990 -124.4098 -134.9369 -3.4267 -4.5205 10.7040

JOB |

Energies

Energy Value Units
SCF Done: -1236.63204592 Eh
Zero-point correction 0.255777 Eh
Thermal correction to Energy 0.273567 Eh
Thermal correction to Enthalpy 0.274511 Eh
Thermal correction to Gibbs Free Energy 0.207141 Eh
Sum of electronic and zero-point Energies -1236.376269 Eh
Sum of electronic and thermal Energies -1236.358479 Eh
Sum of electronic and thermal Enthalpies -1236.357535 Eh
Sum of electronic and thermal Free Energies -1236.424905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9590 7.3528 -4.6034 8.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0618 -130.7798 -122.8720 0.5580 5.8398 8.8268

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