GENERAL INFO

Title: 000057107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 O 2 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: -1558.47116866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0113 3.7301 2.9490 4.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4780 -170.2057 -157.1292 -6.1079 4.1500 -5.0759

JOB |

Energies

Energy Value Units
SCF Done: -1558.47109686 Eh
Zero-point correction 0.399604 Eh
Thermal correction to Energy 0.424599 Eh
Thermal correction to Enthalpy 0.425543 Eh
Thermal correction to Gibbs Free Energy 0.340191 Eh
Sum of electronic and zero-point Energies -1558.071493 Eh
Sum of electronic and thermal Energies -1558.046498 Eh
Sum of electronic and thermal Enthalpies -1558.045554 Eh
Sum of electronic and thermal Free Energies -1558.130906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4470 1.8264 -3.6446 4.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7660 -159.8350 -163.3708 10.0815 -0.7665 3.3588

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