GENERAL INFO

Title: 000194418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -1219.86114796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0786 -0.6193 -2.8265 3.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3428 -114.3617 -119.5516 0.1946 8.0178 7.7407

JOB |

Energies

Energy Value Units
SCF Done: -1219.86110874 Eh
Zero-point correction 0.345109 Eh
Thermal correction to Energy 0.367195 Eh
Thermal correction to Enthalpy 0.368139 Eh
Thermal correction to Gibbs Free Energy 0.292559 Eh
Sum of electronic and zero-point Energies -1219.516000 Eh
Sum of electronic and thermal Energies -1219.493914 Eh
Sum of electronic and thermal Enthalpies -1219.492970 Eh
Sum of electronic and thermal Free Energies -1219.568549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2585 -0.5610 -2.7639 3.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3264 -114.7980 -119.9348 0.6823 7.1613 8.8439

Report data Creative Commons License
This HTML file Creative Commons License