GENERAL INFO

Title: 000048779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1201.46297887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6062 1.4425 -0.0064 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5442 -126.6671 -111.1442 -3.6370 -2.5981 -0.8523

JOB |

Energies

Energy Value Units
SCF Done: -1201.46299645 Eh
Zero-point correction 0.311489 Eh
Thermal correction to Energy 0.331808 Eh
Thermal correction to Enthalpy 0.332752 Eh
Thermal correction to Gibbs Free Energy 0.263180 Eh
Sum of electronic and zero-point Energies -1201.151507 Eh
Sum of electronic and thermal Energies -1201.131188 Eh
Sum of electronic and thermal Enthalpies -1201.130244 Eh
Sum of electronic and thermal Free Energies -1201.199816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5854 0.9642 1.1037 2.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5243 -117.8474 -119.7215 -0.8344 -3.9458 -7.8503

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