GENERAL INFO

Title: 000227008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O3S
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: -1370.67797882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0237 -6.0416 -2.3740 6.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4749 -154.5290 -145.7126 -3.2876 12.6766 6.2073

JOB |

Energies

Energy Value Units
SCF Done: -1370.67796707 Eh
Zero-point correction 0.342184 Eh
Thermal correction to Energy 0.365611 Eh
Thermal correction to Enthalpy 0.366555 Eh
Thermal correction to Gibbs Free Energy 0.284975 Eh
Sum of electronic and zero-point Energies -1370.335783 Eh
Sum of electronic and thermal Energies -1370.312356 Eh
Sum of electronic and thermal Enthalpies -1370.311412 Eh
Sum of electronic and thermal Free Energies -1370.392992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1766 -3.6616 5.6069 6.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5902 -156.9831 -141.2795 7.9687 15.6965 2.8401

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