GENERAL INFO

Title: 000048517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1199.01057944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9157 1.2553 -1.4734 2.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8167 -124.2326 -117.2020 -5.8262 3.5053 -0.8129

JOB |

Energies

Energy Value Units
SCF Done: -1199.01061484 Eh
Zero-point correction 0.264686 Eh
Thermal correction to Energy 0.284354 Eh
Thermal correction to Enthalpy 0.285298 Eh
Thermal correction to Gibbs Free Energy 0.214029 Eh
Sum of electronic and zero-point Energies -1198.745929 Eh
Sum of electronic and thermal Energies -1198.726261 Eh
Sum of electronic and thermal Enthalpies -1198.725317 Eh
Sum of electronic and thermal Free Energies -1198.796585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0220 0.9994 1.5265 2.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6721 -125.1958 -117.1915 3.8161 3.4029 0.3871

Report data Creative Commons License
This HTML file Creative Commons License