GENERAL INFO

Title: 000227000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O5S
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: -1481.71769754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1164 9.9708 1.7900 10.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2878 -147.5250 -147.5947 -6.9275 14.4434 -20.7139

JOB |

Energies

Energy Value Units
SCF Done: -1481.71768780 Eh
Zero-point correction 0.317850 Eh
Thermal correction to Energy 0.343505 Eh
Thermal correction to Enthalpy 0.344449 Eh
Thermal correction to Gibbs Free Energy 0.255569 Eh
Sum of electronic and zero-point Energies -1481.399838 Eh
Sum of electronic and thermal Energies -1481.374183 Eh
Sum of electronic and thermal Enthalpies -1481.373238 Eh
Sum of electronic and thermal Free Energies -1481.462119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2486 10.1197 0.3911 10.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3641 -149.6492 -141.9978 -6.1838 14.9445 -19.8149

Report data Creative Commons License
This HTML file Creative Commons License