GENERAL INFO

Title: 000294294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3OS
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: -1333.51339398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2150 -1.9222 -1.5587 3.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3726 -135.6078 -139.3894 6.7004 -3.2039 3.0263

JOB |

Energies

Energy Value Units
SCF Done: -1333.51340687 Eh
Zero-point correction 0.335751 Eh
Thermal correction to Energy 0.356177 Eh
Thermal correction to Enthalpy 0.357121 Eh
Thermal correction to Gibbs Free Energy 0.283981 Eh
Sum of electronic and zero-point Energies -1333.177656 Eh
Sum of electronic and thermal Energies -1333.157230 Eh
Sum of electronic and thermal Enthalpies -1333.156286 Eh
Sum of electronic and thermal Free Energies -1333.229426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8408 -1.4214 -0.9673 3.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3997 -130.0017 -140.3905 7.1641 -5.6636 0.1633

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