GENERAL INFO

Title: 000042991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 4 S 1
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: -1393.31718945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8608 -3.3778 2.2949 4.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5854 -127.9166 -153.3024 -10.1986 -9.1767 -5.2560

JOB |

Energies

Energy Value Units
SCF Done: -1393.31721619 Eh
Zero-point correction 0.415000 Eh
Thermal correction to Energy 0.443381 Eh
Thermal correction to Enthalpy 0.444325 Eh
Thermal correction to Gibbs Free Energy 0.352804 Eh
Sum of electronic and zero-point Energies -1392.902216 Eh
Sum of electronic and thermal Energies -1392.873835 Eh
Sum of electronic and thermal Enthalpies -1392.872891 Eh
Sum of electronic and thermal Free Energies -1392.964412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1858 -2.5869 2.8316 4.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3495 -134.5074 -153.9045 -12.1299 -6.5421 -9.1260

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