GENERAL INFO

Title: 000272521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O2S
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: -1409.67131614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6401 -4.6762 1.3175 4.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9746 -153.9460 -147.8986 2.2535 -8.2403 6.9387

JOB |

Energies

Energy Value Units
SCF Done: -1409.67130127 Eh
Zero-point correction 0.358775 Eh
Thermal correction to Energy 0.381065 Eh
Thermal correction to Enthalpy 0.382009 Eh
Thermal correction to Gibbs Free Energy 0.305904 Eh
Sum of electronic and zero-point Energies -1409.312526 Eh
Sum of electronic and thermal Energies -1409.290236 Eh
Sum of electronic and thermal Enthalpies -1409.289292 Eh
Sum of electronic and thermal Free Energies -1409.365397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5560 4.5218 -1.8033 4.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0058 -151.3648 -150.5661 -2.4720 3.5908 7.3630

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