GENERAL INFO

Title: 000273734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O3S
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: -1408.75688556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1604 -3.8355 -2.0451 4.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4899 -144.5561 -154.5654 2.4416 21.5774 -4.0923

JOB |

Energies

Energy Value Units
SCF Done: -1408.75673153 Eh
Zero-point correction 0.349922 Eh
Thermal correction to Energy 0.372109 Eh
Thermal correction to Enthalpy 0.373053 Eh
Thermal correction to Gibbs Free Energy 0.295610 Eh
Sum of electronic and zero-point Energies -1408.406810 Eh
Sum of electronic and thermal Energies -1408.384622 Eh
Sum of electronic and thermal Enthalpies -1408.383678 Eh
Sum of electronic and thermal Free Energies -1408.461121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1839 0.5064 4.3055 4.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9833 -152.0229 -149.8315 18.3513 9.2118 -6.3542

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