GENERAL INFO

Title: 000264721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O3S
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: -1487.26467065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3569 -4.2197 3.4027 5.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7442 -167.7889 -163.7033 3.0211 22.4022 -0.2842

JOB |

Energies

Energy Value Units
SCF Done: -1487.26475045 Eh
Zero-point correction 0.407764 Eh
Thermal correction to Energy 0.433586 Eh
Thermal correction to Enthalpy 0.434530 Eh
Thermal correction to Gibbs Free Energy 0.347882 Eh
Sum of electronic and zero-point Energies -1486.856986 Eh
Sum of electronic and thermal Energies -1486.831165 Eh
Sum of electronic and thermal Enthalpies -1486.830221 Eh
Sum of electronic and thermal Free Energies -1486.916869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7789 4.4952 2.8022 5.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7770 -166.4520 -159.6872 -2.3751 -27.3821 2.5141

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