GENERAL INFO

Title: 000285554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26N4O2S
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: -1771.84356567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -5.5791 -0.0302 5.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3071 -220.6861 -183.2871 0.0366 -12.6944 -0.1911

JOB |

Energies

Energy Value Units
SCF Done: -1771.84356344 Eh
Zero-point correction 0.463196 Eh
Thermal correction to Energy 0.494799 Eh
Thermal correction to Enthalpy 0.495744 Eh
Thermal correction to Gibbs Free Energy 0.393509 Eh
Sum of electronic and zero-point Energies -1771.380367 Eh
Sum of electronic and thermal Energies -1771.348764 Eh
Sum of electronic and thermal Enthalpies -1771.347820 Eh
Sum of electronic and thermal Free Energies -1771.450055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -5.5792 0.0150 5.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9523 -222.5376 -183.6398 -0.0438 -11.8854 0.1263

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