GENERAL INFO

Title: 000256693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N4O3S
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: -1655.52211094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5719 6.7773 -4.5974 9.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5574 -181.9113 -161.9138 27.7816 -46.7563 -8.2428

JOB |

Energies

Energy Value Units
SCF Done: -1655.52201598 Eh
Zero-point correction 0.414853 Eh
Thermal correction to Energy 0.442742 Eh
Thermal correction to Enthalpy 0.443686 Eh
Thermal correction to Gibbs Free Energy 0.353599 Eh
Sum of electronic and zero-point Energies -1655.107163 Eh
Sum of electronic and thermal Energies -1655.079274 Eh
Sum of electronic and thermal Enthalpies -1655.078330 Eh
Sum of electronic and thermal Free Energies -1655.168417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6219 3.3358 -8.1005 9.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4839 -181.9303 -169.4454 -2.0720 -47.7245 0.5615

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