GENERAL INFO

Title: 000211347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3OS
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: -1258.61395468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2982 -0.1498 -1.5291 2.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3603 -132.7143 -143.5846 1.7917 1.0407 1.4622

JOB |

Energies

Energy Value Units
SCF Done: -1258.61391166 Eh
Zero-point correction 0.343379 Eh
Thermal correction to Energy 0.364354 Eh
Thermal correction to Enthalpy 0.365298 Eh
Thermal correction to Gibbs Free Energy 0.291130 Eh
Sum of electronic and zero-point Energies -1258.270533 Eh
Sum of electronic and thermal Energies -1258.249558 Eh
Sum of electronic and thermal Enthalpies -1258.248614 Eh
Sum of electronic and thermal Free Energies -1258.322782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2950 -0.5138 -1.4529 2.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6914 -136.1673 -140.0945 0.5742 -1.9586 -5.1192

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