GENERAL INFO

Title: 000255367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O4S
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: -1540.58419170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3971 2.1995 -0.9589 3.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3119 -153.9675 -145.7643 1.2257 1.1037 -9.6670

JOB |

Energies

Energy Value Units
SCF Done: -1540.58415267 Eh
Zero-point correction 0.316092 Eh
Thermal correction to Energy 0.337528 Eh
Thermal correction to Enthalpy 0.338472 Eh
Thermal correction to Gibbs Free Energy 0.261902 Eh
Sum of electronic and zero-point Energies -1540.268061 Eh
Sum of electronic and thermal Energies -1540.246625 Eh
Sum of electronic and thermal Enthalpies -1540.245681 Eh
Sum of electronic and thermal Free Energies -1540.322251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4606 -1.9800 -1.2363 3.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7865 -140.0994 -160.4488 0.5728 -1.6368 -0.8473

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