GENERAL INFO

Title: 000240889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N5S
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: -1330.92661418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1955 -3.6401 -0.5359 4.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8348 -142.3871 -140.7505 -5.2984 0.1921 -0.3066

JOB |

Energies

Energy Value Units
SCF Done: -1330.92660934 Eh
Zero-point correction 0.356296 Eh
Thermal correction to Energy 0.378064 Eh
Thermal correction to Enthalpy 0.379008 Eh
Thermal correction to Gibbs Free Energy 0.302052 Eh
Sum of electronic and zero-point Energies -1330.570313 Eh
Sum of electronic and thermal Energies -1330.548546 Eh
Sum of electronic and thermal Enthalpies -1330.547602 Eh
Sum of electronic and thermal Free Energies -1330.624558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2270 3.6118 -0.5944 4.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4181 -141.8732 -140.7263 -5.8851 -0.4108 0.2676

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