GENERAL INFO

Title: 000268818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O4S2
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: -1918.72834003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0181 -12.9686 0.4022 13.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0023 -191.4351 -168.5989 -3.8316 -6.7794 -2.1815

JOB |

Energies

Energy Value Units
SCF Done: -1918.72822587 Eh
Zero-point correction 0.336924 Eh
Thermal correction to Energy 0.362672 Eh
Thermal correction to Enthalpy 0.363616 Eh
Thermal correction to Gibbs Free Energy 0.274522 Eh
Sum of electronic and zero-point Energies -1918.391302 Eh
Sum of electronic and thermal Energies -1918.365554 Eh
Sum of electronic and thermal Enthalpies -1918.364610 Eh
Sum of electronic and thermal Free Energies -1918.453704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7116 -2.7971 -0.0319 13.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6603 -186.2402 -167.7827 2.0820 -3.8783 4.3495

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