GENERAL INFO

Title: 000272208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2OS
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: -1510.18404269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7437 -2.8801 0.8852 3.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6565 -159.3531 -174.7885 -6.6223 3.3499 7.8435

JOB |

Energies

Energy Value Units
SCF Done: -1510.18400406 Eh
Zero-point correction 0.420917 Eh
Thermal correction to Energy 0.444823 Eh
Thermal correction to Enthalpy 0.445767 Eh
Thermal correction to Gibbs Free Energy 0.366615 Eh
Sum of electronic and zero-point Energies -1509.763087 Eh
Sum of electronic and thermal Energies -1509.739181 Eh
Sum of electronic and thermal Enthalpies -1509.738237 Eh
Sum of electronic and thermal Free Energies -1509.817389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8109 2.4002 -0.7673 3.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8000 -166.6381 -173.8310 -0.1602 4.1448 7.1122

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