GENERAL INFO

Title: 000169851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1484.04432281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1332 -1.7861 5.6882 6.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4958 -149.4672 -154.2192 -1.5917 4.3304 3.1164

JOB |

Energies

Energy Value Units
SCF Done: -1484.04430910 Eh
Zero-point correction 0.355754 Eh
Thermal correction to Energy 0.379983 Eh
Thermal correction to Enthalpy 0.380927 Eh
Thermal correction to Gibbs Free Energy 0.298855 Eh
Sum of electronic and zero-point Energies -1483.688555 Eh
Sum of electronic and thermal Energies -1483.664326 Eh
Sum of electronic and thermal Enthalpies -1483.663382 Eh
Sum of electronic and thermal Free Energies -1483.745454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2309 -0.1552 5.9076 6.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9428 -148.0424 -157.1300 1.5338 -3.0691 -1.7938

Report data Creative Commons License
This HTML file Creative Commons License