GENERAL INFO

Title: 000002666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1481.66711559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3605 4.4946 -0.8260 4.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7764 -143.1278 -145.8294 -11.0049 -15.0196 4.4641

JOB |

Energies

Energy Value Units
SCF Done: -1481.66708663 Eh
Zero-point correction 0.310727 Eh
Thermal correction to Energy 0.333806 Eh
Thermal correction to Enthalpy 0.334751 Eh
Thermal correction to Gibbs Free Energy 0.255546 Eh
Sum of electronic and zero-point Energies -1481.356359 Eh
Sum of electronic and thermal Energies -1481.333280 Eh
Sum of electronic and thermal Enthalpies -1481.332336 Eh
Sum of electronic and thermal Free Energies -1481.411541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5174 2.6637 3.9199 4.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5228 -148.2351 -146.1807 10.0152 -15.2743 -1.2112

Report data Creative Commons License
This HTML file Creative Commons License