GENERAL INFO

Title: 000051416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32429
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: -1731.61377069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3142 0.8266 -1.8842 2.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4891 -181.7706 -182.4262 51.6127 9.5459 11.1310

JOB |

Energies

Energy Value Units
SCF Done: -1731.61370526 Eh
Zero-point correction 0.426598 Eh
Thermal correction to Energy 0.455868 Eh
Thermal correction to Enthalpy 0.456813 Eh
Thermal correction to Gibbs Free Energy 0.362195 Eh
Sum of electronic and zero-point Energies -1731.187107 Eh
Sum of electronic and thermal Energies -1731.157837 Eh
Sum of electronic and thermal Enthalpies -1731.156893 Eh
Sum of electronic and thermal Free Energies -1731.251511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3214 0.3682 2.0233 2.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6240 -183.2560 -186.9650 -55.7487 -0.8711 -9.0181

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