GENERAL INFO

Title: 000004676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 4 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: -1445.95053066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6436 0.9760 -0.1221 1.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3156 -141.1617 -144.4106 8.8265 22.5737 -1.0283

JOB |

Energies

Energy Value Units
SCF Done: -1445.95047089 Eh
Zero-point correction 0.347255 Eh
Thermal correction to Energy 0.370726 Eh
Thermal correction to Enthalpy 0.371670 Eh
Thermal correction to Gibbs Free Energy 0.291858 Eh
Sum of electronic and zero-point Energies -1445.603216 Eh
Sum of electronic and thermal Energies -1445.579745 Eh
Sum of electronic and thermal Enthalpies -1445.578800 Eh
Sum of electronic and thermal Free Energies -1445.658613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6682 -0.9071 0.3371 1.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1657 -142.4608 -143.3080 -14.2025 -19.6992 -1.8397

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