GENERAL INFO

Title: 000051632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: -1772.07025022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1645 3.6280 -6.1369 8.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.9293 -178.1078 -204.1439 20.6934 41.3346 2.0690

JOB |

Energies

Energy Value Units
SCF Done: -1772.07032526 Eh
Zero-point correction 0.482333 Eh
Thermal correction to Energy 0.512309 Eh
Thermal correction to Enthalpy 0.513253 Eh
Thermal correction to Gibbs Free Energy 0.417215 Eh
Sum of electronic and zero-point Energies -1771.587992 Eh
Sum of electronic and thermal Energies -1771.558017 Eh
Sum of electronic and thermal Enthalpies -1771.557073 Eh
Sum of electronic and thermal Free Energies -1771.653110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2173 -4.7664 5.2590 8.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0337 -180.4135 -203.2795 -15.9525 -43.2723 5.8942

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