GENERAL INFO

Title: 000003475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 3 S 1
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: -1370.66171430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8173 -5.3143 0.4209 6.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9162 -146.7693 -140.3533 -15.4700 -8.6337 -4.0724

JOB |

Energies

Energy Value Units
SCF Done: -1370.66172958 Eh
Zero-point correction 0.344273 Eh
Thermal correction to Energy 0.366573 Eh
Thermal correction to Enthalpy 0.367518 Eh
Thermal correction to Gibbs Free Energy 0.288643 Eh
Sum of electronic and zero-point Energies -1370.317457 Eh
Sum of electronic and thermal Energies -1370.295156 Eh
Sum of electronic and thermal Enthalpies -1370.294212 Eh
Sum of electronic and thermal Free Energies -1370.373087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7670 -3.8472 3.7281 6.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9324 -148.4862 -140.4408 -15.7403 4.3785 2.9324

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