GENERAL INFO

Title: 000275338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O3S
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: -1446.76046843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4961 -1.6378 -1.7080 2.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2160 -134.4513 -141.6525 11.6543 12.5679 1.1660

JOB |

Energies

Energy Value Units
SCF Done: -1446.76044162 Eh
Zero-point correction 0.350394 Eh
Thermal correction to Energy 0.375871 Eh
Thermal correction to Enthalpy 0.376815 Eh
Thermal correction to Gibbs Free Energy 0.289932 Eh
Sum of electronic and zero-point Energies -1446.410047 Eh
Sum of electronic and thermal Energies -1446.384571 Eh
Sum of electronic and thermal Enthalpies -1446.383627 Eh
Sum of electronic and thermal Free Energies -1446.470510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3956 -1.9196 -1.4153 2.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3474 -144.7074 -141.5131 10.5160 9.1550 -3.8592

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