GENERAL INFO

Title: 000039701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: -1466.59872553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7607 3.5373 -2.3546 7.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2294 -150.2399 -155.7957 -21.0183 22.9523 4.1427

JOB |

Energies

Energy Value Units
SCF Done: -1466.59876125 Eh
Zero-point correction 0.328674 Eh
Thermal correction to Energy 0.352419 Eh
Thermal correction to Enthalpy 0.353363 Eh
Thermal correction to Gibbs Free Energy 0.271431 Eh
Sum of electronic and zero-point Energies -1466.270087 Eh
Sum of electronic and thermal Energies -1466.246343 Eh
Sum of electronic and thermal Enthalpies -1466.245398 Eh
Sum of electronic and thermal Free Energies -1466.327331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5826 -4.3430 -1.2599 7.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5971 -156.8965 -152.4110 -26.8390 -17.9273 -5.3063

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