GENERAL INFO

Title: 000246233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151824
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: -1330.92663302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6753 2.6449 1.4478 4.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4292 -137.4034 -140.9427 -2.4752 -4.1214 -0.3320

JOB |

Energies

Energy Value Units
SCF Done: -1330.92659205 Eh
Zero-point correction 0.355627 Eh
Thermal correction to Energy 0.378302 Eh
Thermal correction to Enthalpy 0.379246 Eh
Thermal correction to Gibbs Free Energy 0.299177 Eh
Sum of electronic and zero-point Energies -1330.570965 Eh
Sum of electronic and thermal Energies -1330.548290 Eh
Sum of electronic and thermal Enthalpies -1330.547346 Eh
Sum of electronic and thermal Free Energies -1330.627415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6719 2.7548 1.2313 4.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0363 -137.1905 -140.7732 -2.8461 -4.1477 -0.4613

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