GENERAL INFO

Title: 000051248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1290.46047290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7139 -1.1253 -0.6705 6.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9391 -115.7279 -143.5125 1.6449 -1.8190 0.7607

JOB |

Energies

Energy Value Units
SCF Done: -1290.46047637 Eh
Zero-point correction 0.304548 Eh
Thermal correction to Energy 0.324993 Eh
Thermal correction to Enthalpy 0.325937 Eh
Thermal correction to Gibbs Free Energy 0.253525 Eh
Sum of electronic and zero-point Energies -1290.155928 Eh
Sum of electronic and thermal Energies -1290.135484 Eh
Sum of electronic and thermal Enthalpies -1290.134539 Eh
Sum of electronic and thermal Free Energies -1290.206952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8301 -0.3675 -0.0027 6.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5134 -115.4794 -143.7444 0.1005 0.0138 -0.0884

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