GENERAL INFO

Title: 000100136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 O 4 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: -1238.53854819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5014 -0.5043 -1.3539 4.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5121 -113.6932 -118.0270 0.3451 16.3150 10.1847

JOB |

Energies

Energy Value Units
SCF Done: -1238.53857146 Eh
Zero-point correction 0.308417 Eh
Thermal correction to Energy 0.330315 Eh
Thermal correction to Enthalpy 0.331260 Eh
Thermal correction to Gibbs Free Energy 0.253487 Eh
Sum of electronic and zero-point Energies -1238.230155 Eh
Sum of electronic and thermal Energies -1238.208256 Eh
Sum of electronic and thermal Enthalpies -1238.207312 Eh
Sum of electronic and thermal Free Energies -1238.285085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3267 1.5108 1.1595 4.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5026 -115.6427 -119.3080 5.8733 -14.6446 13.6228

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