GENERAL INFO

Title: 000255366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O3S
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: -1464.24256231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2146 0.3867 -1.6376 3.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8095 -150.9815 -155.2360 -8.6840 9.7742 -2.8955

JOB |

Energies

Energy Value Units
SCF Done: -1464.24256225 Eh
Zero-point correction 0.290369 Eh
Thermal correction to Energy 0.309138 Eh
Thermal correction to Enthalpy 0.310082 Eh
Thermal correction to Gibbs Free Energy 0.241879 Eh
Sum of electronic and zero-point Energies -1463.952194 Eh
Sum of electronic and thermal Energies -1463.933424 Eh
Sum of electronic and thermal Enthalpies -1463.932480 Eh
Sum of electronic and thermal Free Energies -1464.000683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2101 -0.3892 -1.6458 3.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5326 -150.9397 -155.1817 -8.7306 -9.7587 2.9572

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