GENERAL INFO

Title: 000048746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30138
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: -1201.45756342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5756 1.1240 -1.1213 2.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7051 -118.3930 -119.6833 0.2768 -5.4042 7.2046

JOB |

Energies

Energy Value Units
SCF Done: -1201.45752199 Eh
Zero-point correction 0.311388 Eh
Thermal correction to Energy 0.331707 Eh
Thermal correction to Enthalpy 0.332651 Eh
Thermal correction to Gibbs Free Energy 0.262804 Eh
Sum of electronic and zero-point Energies -1201.146134 Eh
Sum of electronic and thermal Energies -1201.125815 Eh
Sum of electronic and thermal Enthalpies -1201.124871 Eh
Sum of electronic and thermal Free Energies -1201.194718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5897 0.4346 1.5115 2.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9049 -113.1196 -124.2977 1.0115 -4.4261 -5.0939

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