GENERAL INFO

Title: 000113388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 5 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: -1559.37783537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6026 -6.1090 1.0228 6.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8434 -176.4144 -174.8863 16.9194 -0.8790 -2.9171

JOB |

Energies

Energy Value Units
SCF Done: -1559.37782359 Eh
Zero-point correction 0.401463 Eh
Thermal correction to Energy 0.429082 Eh
Thermal correction to Enthalpy 0.430026 Eh
Thermal correction to Gibbs Free Energy 0.338595 Eh
Sum of electronic and zero-point Energies -1558.976361 Eh
Sum of electronic and thermal Energies -1558.948742 Eh
Sum of electronic and thermal Enthalpies -1558.947798 Eh
Sum of electronic and thermal Free Energies -1559.039228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7060 5.9350 1.6717 6.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1446 -179.2388 -174.3390 16.5938 2.0694 1.9823

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