GENERAL INFO

Title: 000178429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 4 O 2 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: -1579.33852336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0269 -0.0206 3.0287 5.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8366 -168.0105 -165.0386 17.8570 3.1658 -3.1396

JOB |

Energies

Energy Value Units
SCF Done: -1579.33850061 Eh
Zero-point correction 0.394091 Eh
Thermal correction to Energy 0.420155 Eh
Thermal correction to Enthalpy 0.421100 Eh
Thermal correction to Gibbs Free Energy 0.335222 Eh
Sum of electronic and zero-point Energies -1578.944410 Eh
Sum of electronic and thermal Energies -1578.918345 Eh
Sum of electronic and thermal Enthalpies -1578.917401 Eh
Sum of electronic and thermal Free Energies -1579.003278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9741 0.2549 3.0864 5.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1845 -170.0682 -165.0680 15.4163 2.2092 -3.0816

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