GENERAL INFO

Title: 000294066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190257
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: -1542.99380502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9316 -3.7733 -0.1397 6.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1619 -165.7373 -150.8306 2.0555 -1.2790 11.7558

JOB |

Energies

Energy Value Units
SCF Done: -1542.99371314 Eh
Zero-point correction 0.357893 Eh
Thermal correction to Energy 0.383078 Eh
Thermal correction to Enthalpy 0.384023 Eh
Thermal correction to Gibbs Free Energy 0.297003 Eh
Sum of electronic and zero-point Energies -1542.635820 Eh
Sum of electronic and thermal Energies -1542.610635 Eh
Sum of electronic and thermal Enthalpies -1542.609691 Eh
Sum of electronic and thermal Free Energies -1542.696710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7191 -2.4214 -0.0179 6.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9119 -151.0112 -152.6243 6.0126 11.7809 -4.9564

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