GENERAL INFO

Title: 000100623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1313.16254071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1779 -4.2690 -1.9485 5.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1013 -122.9666 -121.3889 11.3017 19.0761 -2.8771

JOB |

Energies

Energy Value Units
SCF Done: -1313.16255160 Eh
Zero-point correction 0.281576 Eh
Thermal correction to Energy 0.302875 Eh
Thermal correction to Enthalpy 0.303819 Eh
Thermal correction to Gibbs Free Energy 0.227884 Eh
Sum of electronic and zero-point Energies -1312.880976 Eh
Sum of electronic and thermal Energies -1312.859677 Eh
Sum of electronic and thermal Enthalpies -1312.858733 Eh
Sum of electronic and thermal Free Energies -1312.934667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2065 -5.0791 1.2081 5.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3923 -129.3163 -124.9285 -13.6996 12.6363 5.7259

Report data Creative Commons License
This HTML file Creative Commons License