GENERAL INFO

Title: 000208449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 3 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: -1444.41203374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6347 0.1613 -5.0907 6.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7883 -135.6123 -151.2491 -16.8138 4.5389 12.7775

JOB |

Energies

Energy Value Units
SCF Done: -1444.41204086 Eh
Zero-point correction 0.309518 Eh
Thermal correction to Energy 0.332480 Eh
Thermal correction to Enthalpy 0.333425 Eh
Thermal correction to Gibbs Free Energy 0.254877 Eh
Sum of electronic and zero-point Energies -1444.102523 Eh
Sum of electronic and thermal Energies -1444.079560 Eh
Sum of electronic and thermal Enthalpies -1444.078616 Eh
Sum of electronic and thermal Free Energies -1444.157164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5488 2.4181 -5.1777 6.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7198 -130.8837 -144.9649 -8.1227 2.4098 11.7151

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