GENERAL INFO

Title: 000037094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23518
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: -1772.07712321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5965 4.3083 1.1365 5.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0999 -187.5203 -211.5520 -27.8998 14.7323 12.3490

JOB |

Energies

Energy Value Units
SCF Done: -1772.07708301 Eh
Zero-point correction 0.476765 Eh
Thermal correction to Energy 0.507175 Eh
Thermal correction to Enthalpy 0.508119 Eh
Thermal correction to Gibbs Free Energy 0.412701 Eh
Sum of electronic and zero-point Energies -1771.600318 Eh
Sum of electronic and thermal Energies -1771.569908 Eh
Sum of electronic and thermal Enthalpies -1771.568964 Eh
Sum of electronic and thermal Free Energies -1771.664382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1189 -5.4492 1.3545 5.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1062 -227.9306 -199.3706 -18.7693 -15.1305 -11.1448

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