GENERAL INFO

Title: 000148550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1637.08928173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7919 -1.3963 -8.3127 9.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5214 -161.4340 -173.1161 -0.8292 41.3166 6.8614

JOB |

Energies

Energy Value Units
SCF Done: -1637.08918525 Eh
Zero-point correction 0.381921 Eh
Thermal correction to Energy 0.408790 Eh
Thermal correction to Enthalpy 0.409735 Eh
Thermal correction to Gibbs Free Energy 0.323503 Eh
Sum of electronic and zero-point Energies -1636.707265 Eh
Sum of electronic and thermal Energies -1636.680395 Eh
Sum of electronic and thermal Enthalpies -1636.679451 Eh
Sum of electronic and thermal Free Energies -1636.765682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0086 -5.6846 6.0874 9.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2045 -153.6493 -180.7065 -14.0339 34.0868 0.9017

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