GENERAL INFO

Title: 000051233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 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: -1408.22381649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1249 1.7877 -0.4593 6.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5276 -131.0352 -162.4528 -5.4810 -0.1915 0.2266

JOB |

Energies

Energy Value Units
SCF Done: -1408.22370599 Eh
Zero-point correction 0.385931 Eh
Thermal correction to Energy 0.410335 Eh
Thermal correction to Enthalpy 0.411279 Eh
Thermal correction to Gibbs Free Energy 0.331128 Eh
Sum of electronic and zero-point Energies -1407.837775 Eh
Sum of electronic and thermal Energies -1407.813371 Eh
Sum of electronic and thermal Enthalpies -1407.812427 Eh
Sum of electronic and thermal Free Energies -1407.892578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2959 -1.1312 0.0227 6.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8361 -130.2043 -162.4399 -3.4518 0.0640 -0.0203

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