GENERAL INFO

Title: 000248098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O4S
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: -1520.79768621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7442 -1.8290 -3.2727 4.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2429 -142.0428 -155.0702 12.4835 18.7846 -4.3756

JOB |

Energies

Energy Value Units
SCF Done: -1520.79764141 Eh
Zero-point correction 0.336716 Eh
Thermal correction to Energy 0.362087 Eh
Thermal correction to Enthalpy 0.363031 Eh
Thermal correction to Gibbs Free Energy 0.276824 Eh
Sum of electronic and zero-point Energies -1520.460925 Eh
Sum of electronic and thermal Energies -1520.435554 Eh
Sum of electronic and thermal Enthalpies -1520.434610 Eh
Sum of electronic and thermal Free Energies -1520.520817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5727 1.7046 3.4726 4.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2213 -143.0640 -156.3084 -13.4028 -18.9915 -4.5851

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