GENERAL INFO

Title: 000049219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29864
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: -1201.46602691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4827 0.0071 -0.3334 0.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5076 -116.6965 -125.5349 -13.5993 -5.1882 2.4954

JOB |

Energies

Energy Value Units
SCF Done: -1201.46601700 Eh
Zero-point correction 0.312036 Eh
Thermal correction to Energy 0.331881 Eh
Thermal correction to Enthalpy 0.332825 Eh
Thermal correction to Gibbs Free Energy 0.260416 Eh
Sum of electronic and zero-point Energies -1201.153981 Eh
Sum of electronic and thermal Energies -1201.134136 Eh
Sum of electronic and thermal Enthalpies -1201.133192 Eh
Sum of electronic and thermal Free Energies -1201.205601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4812 -0.0262 -0.3351 0.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0672 -116.4717 -125.9355 -13.9886 -3.7916 1.5805

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