GENERAL INFO

Title: 000272034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O4S
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: -1542.91549230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4587 -1.8180 3.4796 5.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3219 -151.2786 -157.1631 -13.3359 -3.4102 4.9366

JOB |

Energies

Energy Value Units
SCF Done: -1542.91544051 Eh
Zero-point correction 0.358085 Eh
Thermal correction to Energy 0.381902 Eh
Thermal correction to Enthalpy 0.382846 Eh
Thermal correction to Gibbs Free Energy 0.302617 Eh
Sum of electronic and zero-point Energies -1542.557355 Eh
Sum of electronic and thermal Energies -1542.533539 Eh
Sum of electronic and thermal Enthalpies -1542.532595 Eh
Sum of electronic and thermal Free Energies -1542.612824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7480 -2.6936 -3.7395 5.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3810 -149.0959 -156.7848 8.8307 -5.0201 -5.2009

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