GENERAL INFO

Title: 000100048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -1277.53772313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6071 1.8322 3.9830 4.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6240 -133.9126 -122.5250 18.7808 4.3088 9.0082

JOB |

Energies

Energy Value Units
SCF Done: -1277.53766789 Eh
Zero-point correction 0.322995 Eh
Thermal correction to Energy 0.345327 Eh
Thermal correction to Enthalpy 0.346271 Eh
Thermal correction to Gibbs Free Energy 0.265957 Eh
Sum of electronic and zero-point Energies -1277.214673 Eh
Sum of electronic and thermal Energies -1277.192341 Eh
Sum of electronic and thermal Enthalpies -1277.191397 Eh
Sum of electronic and thermal Free Energies -1277.271711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0703 2.1159 -3.6112 4.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8928 -126.5316 -125.4049 -17.9418 -1.2041 -11.0262

Report data Creative Commons License
This HTML file Creative Commons License