GENERAL INFO

Title: 000002239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 2 S 3
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: -2091.65472378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2801 -1.0314 1.5724 3.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1804 -162.9509 -144.0238 9.4902 -17.8706 -1.2749

JOB |

Energies

Energy Value Units
SCF Done: -2091.65472015 Eh
Zero-point correction 0.340403 Eh
Thermal correction to Energy 0.366540 Eh
Thermal correction to Enthalpy 0.367485 Eh
Thermal correction to Gibbs Free Energy 0.279517 Eh
Sum of electronic and zero-point Energies -2091.314318 Eh
Sum of electronic and thermal Energies -2091.288180 Eh
Sum of electronic and thermal Enthalpies -2091.287236 Eh
Sum of electronic and thermal Free Energies -2091.375203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2672 1.6534 0.9415 3.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1738 -157.4992 -153.8674 12.8822 17.0323 0.2179

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