GENERAL INFO

Title: 000225498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N3O4S
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: -1595.56808127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0146 1.7821 -2.0250 4.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7899 -157.2206 -155.3220 11.0411 -6.8355 3.6456

JOB |

Energies

Energy Value Units
SCF Done: -1595.56805134 Eh
Zero-point correction 0.324982 Eh
Thermal correction to Energy 0.349485 Eh
Thermal correction to Enthalpy 0.350429 Eh
Thermal correction to Gibbs Free Energy 0.267413 Eh
Sum of electronic and zero-point Energies -1595.243069 Eh
Sum of electronic and thermal Energies -1595.218566 Eh
Sum of electronic and thermal Enthalpies -1595.217622 Eh
Sum of electronic and thermal Free Energies -1595.300639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2588 1.8252 1.5543 4.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8043 -156.1825 -153.9137 -8.9185 -3.4847 -2.1971

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