GENERAL INFO

Title: 000064918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 4 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: -1731.64199974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0623 -0.4691 -0.7464 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1674 -198.3004 -192.1031 -4.6721 -29.4129 -10.9113

JOB |

Energies

Energy Value Units
SCF Done: -1731.64200906 Eh
Zero-point correction 0.427601 Eh
Thermal correction to Energy 0.457894 Eh
Thermal correction to Enthalpy 0.458838 Eh
Thermal correction to Gibbs Free Energy 0.360329 Eh
Sum of electronic and zero-point Energies -1731.214408 Eh
Sum of electronic and thermal Energies -1731.184115 Eh
Sum of electronic and thermal Enthalpies -1731.183171 Eh
Sum of electronic and thermal Free Energies -1731.281680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0569 0.3881 -0.8289 6.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3915 -203.3209 -187.5167 -20.3932 21.5276 4.5994

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