GENERAL INFO

Title: 000170528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 2 S 1
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: -1408.68199452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5803 1.5875 0.4396 8.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8979 -137.9323 -151.7901 3.1867 1.2040 -1.5252

JOB |

Energies

Energy Value Units
SCF Done: -1408.68197649 Eh
Zero-point correction 0.336258 Eh
Thermal correction to Energy 0.359535 Eh
Thermal correction to Enthalpy 0.360479 Eh
Thermal correction to Gibbs Free Energy 0.280761 Eh
Sum of electronic and zero-point Energies -1408.345718 Eh
Sum of electronic and thermal Energies -1408.322442 Eh
Sum of electronic and thermal Enthalpies -1408.321497 Eh
Sum of electronic and thermal Free Energies -1408.401216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6289 1.3176 0.3833 8.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7940 -137.6787 -151.7387 2.1007 1.1530 -1.6620

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