GENERAL INFO

Title: 000148616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -1597.82892772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5767 -0.5320 -5.3196 7.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0863 -138.0547 -172.3169 9.6983 23.7720 5.2536

JOB |

Energies

Energy Value Units
SCF Done: -1597.82898928 Eh
Zero-point correction 0.354521 Eh
Thermal correction to Energy 0.380520 Eh
Thermal correction to Enthalpy 0.381464 Eh
Thermal correction to Gibbs Free Energy 0.296149 Eh
Sum of electronic and zero-point Energies -1597.474469 Eh
Sum of electronic and thermal Energies -1597.448469 Eh
Sum of electronic and thermal Enthalpies -1597.447525 Eh
Sum of electronic and thermal Free Energies -1597.532840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4767 0.5894 -5.4163 7.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0943 -138.8962 -175.3743 -17.3431 20.4457 7.7714

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