GENERAL INFO

Title: 000249372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N6O2S
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: -1651.79024915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1753 -6.1900 -1.2844 6.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6136 -159.8373 -190.3121 2.4997 -26.7139 1.7171

JOB |

Energies

Energy Value Units
SCF Done: -1651.79024821 Eh
Zero-point correction 0.415240 Eh
Thermal correction to Energy 0.444799 Eh
Thermal correction to Enthalpy 0.445743 Eh
Thermal correction to Gibbs Free Energy 0.352518 Eh
Sum of electronic and zero-point Energies -1651.375009 Eh
Sum of electronic and thermal Energies -1651.345449 Eh
Sum of electronic and thermal Enthalpies -1651.344505 Eh
Sum of electronic and thermal Free Energies -1651.437730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6573 -5.4358 -2.8426 6.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0803 -174.2885 -179.4063 12.4921 -21.2457 17.3314

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