GENERAL INFO

Title: 000087040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 4 O 1 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: -1468.45486499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1289 -1.1270 2.6848 5.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7923 -150.2369 -165.7735 -0.4322 11.9743 2.2716

JOB |

Energies

Energy Value Units
SCF Done: -1468.45481358 Eh
Zero-point correction 0.430411 Eh
Thermal correction to Energy 0.454830 Eh
Thermal correction to Enthalpy 0.455775 Eh
Thermal correction to Gibbs Free Energy 0.372473 Eh
Sum of electronic and zero-point Energies -1468.024403 Eh
Sum of electronic and thermal Energies -1467.999983 Eh
Sum of electronic and thermal Enthalpies -1467.999039 Eh
Sum of electronic and thermal Free Energies -1468.082340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0679 1.5853 2.5664 5.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5319 -150.8520 -165.0987 -0.7317 -11.5574 -3.6296

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