GENERAL INFO

Title: 000005773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 3 O 4 S 2
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: -1993.75316075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5597 -11.1586 -5.5867 15.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7268 -175.2758 -196.6557 17.6249 34.0588 -9.1705

JOB |

Energies

Energy Value Units
SCF Done: -1993.75310139 Eh
Zero-point correction 0.328701 Eh
Thermal correction to Energy 0.354509 Eh
Thermal correction to Enthalpy 0.355453 Eh
Thermal correction to Gibbs Free Energy 0.264597 Eh
Sum of electronic and zero-point Energies -1993.424400 Eh
Sum of electronic and thermal Energies -1993.398593 Eh
Sum of electronic and thermal Enthalpies -1993.397649 Eh
Sum of electronic and thermal Free Energies -1993.488504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9543 -9.3028 6.3729 15.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9724 -206.3326 -173.7487 32.3080 4.5188 -0.6804

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