GENERAL INFO

Title: 000255370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N5O2S
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: -1520.39365600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9013 -1.1659 -0.0161 1.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7387 -177.5243 -156.7180 -5.5973 5.7532 4.4088

JOB |

Energies

Energy Value Units
SCF Done: -1520.39351373 Eh
Zero-point correction 0.391553 Eh
Thermal correction to Energy 0.415916 Eh
Thermal correction to Enthalpy 0.416860 Eh
Thermal correction to Gibbs Free Energy 0.333075 Eh
Sum of electronic and zero-point Energies -1520.001960 Eh
Sum of electronic and thermal Energies -1519.977598 Eh
Sum of electronic and thermal Enthalpies -1519.976653 Eh
Sum of electronic and thermal Free Energies -1520.060439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8619 1.1737 -0.2234 1.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7089 -178.6160 -155.7867 -5.6894 -4.6763 -0.7276

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