GENERAL INFO

Title: 000057520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 1 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: -1143.22354873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0677 -0.9378 3.3721 4.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9857 -110.3123 -116.3231 15.2120 5.4793 -4.2623

JOB |

Energies

Energy Value Units
SCF Done: -1143.22356563 Eh
Zero-point correction 0.304748 Eh
Thermal correction to Energy 0.322934 Eh
Thermal correction to Enthalpy 0.323878 Eh
Thermal correction to Gibbs Free Energy 0.257421 Eh
Sum of electronic and zero-point Energies -1142.918818 Eh
Sum of electronic and thermal Energies -1142.900632 Eh
Sum of electronic and thermal Enthalpies -1142.899687 Eh
Sum of electronic and thermal Free Energies -1142.966145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1116 -1.2584 3.2239 4.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2698 -109.0340 -116.3646 14.3392 6.3851 -2.6153

Report data Creative Commons License
This HTML file Creative Commons License