GENERAL INFO

Title: 000234863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O2S
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: -1408.63093647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0365 -2.4475 0.0875 3.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8316 -124.6258 -155.0593 9.5954 -1.4041 -0.9013

JOB |

Energies

Energy Value Units
SCF Done: -1408.63095390 Eh
Zero-point correction 0.334979 Eh
Thermal correction to Energy 0.358072 Eh
Thermal correction to Enthalpy 0.359016 Eh
Thermal correction to Gibbs Free Energy 0.280219 Eh
Sum of electronic and zero-point Energies -1408.295975 Eh
Sum of electronic and thermal Energies -1408.272882 Eh
Sum of electronic and thermal Enthalpies -1408.271938 Eh
Sum of electronic and thermal Free Energies -1408.350735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9895 -2.4873 -0.0022 3.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2833 -124.3003 -155.1220 -9.6061 0.0296 0.0025

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