GENERAL INFO

Title: 000191650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1503.58694964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1493 -4.3164 -5.3844 6.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8062 -93.0619 -139.9953 -0.1227 7.1019 -0.0374

JOB |

Energies

Energy Value Units
SCF Done: -1503.58692708 Eh
Zero-point correction 0.392009 Eh
Thermal correction to Energy 0.418478 Eh
Thermal correction to Enthalpy 0.419422 Eh
Thermal correction to Gibbs Free Energy 0.331969 Eh
Sum of electronic and zero-point Energies -1503.194918 Eh
Sum of electronic and thermal Energies -1503.168449 Eh
Sum of electronic and thermal Enthalpies -1503.167505 Eh
Sum of electronic and thermal Free Energies -1503.254958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9846 -2.6210 -4.4827 5.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3188 -111.1510 -135.8441 -18.1106 11.8239 1.0381

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