GENERAL INFO

Title: 000210665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3OS
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: -1334.70329537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6294 -0.5504 -1.0180 3.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7491 -142.9278 -138.8566 -8.4026 2.3727 -11.8314

JOB |

Energies

Energy Value Units
SCF Done: -1334.70333630 Eh
Zero-point correction 0.360320 Eh
Thermal correction to Energy 0.380549 Eh
Thermal correction to Enthalpy 0.381494 Eh
Thermal correction to Gibbs Free Energy 0.309213 Eh
Sum of electronic and zero-point Energies -1334.343016 Eh
Sum of electronic and thermal Energies -1334.322787 Eh
Sum of electronic and thermal Enthalpies -1334.321843 Eh
Sum of electronic and thermal Free Energies -1334.394123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6211 -0.6282 1.0022 3.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8876 -142.2967 -140.2144 8.3174 2.4615 11.7778

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