GENERAL INFO

Title: 000112347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 6 O 2 S 2
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: -1933.15629121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4849 8.2624 0.6749 9.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1564 -173.8586 -176.3748 14.0290 -2.6756 -1.9858

JOB |

Energies

Energy Value Units
SCF Done: -1933.15631907 Eh
Zero-point correction 0.353381 Eh
Thermal correction to Energy 0.382107 Eh
Thermal correction to Enthalpy 0.383051 Eh
Thermal correction to Gibbs Free Energy 0.284609 Eh
Sum of electronic and zero-point Energies -1932.802938 Eh
Sum of electronic and thermal Energies -1932.774212 Eh
Sum of electronic and thermal Enthalpies -1932.773268 Eh
Sum of electronic and thermal Free Energies -1932.871710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7260 -8.0468 -1.1236 9.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8958 -173.1016 -175.4935 16.9903 5.6347 1.7847

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