GENERAL INFO

Title: 000226630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143853
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: -1520.72564649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1490 -5.7833 4.4111 7.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2604 -171.0900 -156.0772 13.6627 -4.5928 -0.3132

JOB |

Energies

Energy Value Units
SCF Done: -1520.72563094 Eh
Zero-point correction 0.333508 Eh
Thermal correction to Energy 0.358534 Eh
Thermal correction to Enthalpy 0.359478 Eh
Thermal correction to Gibbs Free Energy 0.274541 Eh
Sum of electronic and zero-point Energies -1520.392123 Eh
Sum of electronic and thermal Energies -1520.367097 Eh
Sum of electronic and thermal Enthalpies -1520.366153 Eh
Sum of electronic and thermal Free Energies -1520.451090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4994 -3.9361 -6.0976 7.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2744 -170.4150 -156.9269 -0.8049 -17.5056 -5.9175

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