GENERAL INFO

Title: 000210858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4OS
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: -1544.55693165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6037 5.9252 0.1004 5.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6790 -194.4106 -169.7009 -7.5830 2.0861 -5.8460

JOB |

Energies

Energy Value Units
SCF Done: -1544.55683517 Eh
Zero-point correction 0.440981 Eh
Thermal correction to Energy 0.466412 Eh
Thermal correction to Enthalpy 0.467356 Eh
Thermal correction to Gibbs Free Energy 0.383708 Eh
Sum of electronic and zero-point Energies -1544.115854 Eh
Sum of electronic and thermal Energies -1544.090423 Eh
Sum of electronic and thermal Enthalpies -1544.089479 Eh
Sum of electronic and thermal Free Energies -1544.173127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9221 -5.8723 -0.3880 5.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3463 -195.1857 -168.8463 -7.1578 -2.2955 4.0311

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