GENERAL INFO

Title: 000267922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21N3O2S
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: -1638.20930167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5458 -1.7672 -1.0494 3.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6813 -169.6398 -173.8011 1.5637 8.6644 -5.4192

JOB |

Energies

Energy Value Units
SCF Done: -1638.20919443 Eh
Zero-point correction 0.393873 Eh
Thermal correction to Energy 0.419656 Eh
Thermal correction to Enthalpy 0.420601 Eh
Thermal correction to Gibbs Free Energy 0.334651 Eh
Sum of electronic and zero-point Energies -1637.815322 Eh
Sum of electronic and thermal Energies -1637.789538 Eh
Sum of electronic and thermal Enthalpies -1637.788594 Eh
Sum of electronic and thermal Free Energies -1637.874543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6494 -1.3323 1.3820 3.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4168 -167.7275 -175.6401 0.6953 8.3779 4.8407

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