GENERAL INFO

Title: 000130222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 5 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: -1389.81411128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8651 0.5496 -1.2218 2.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0023 -130.8174 -136.4997 -3.6331 -2.1636 -4.9431

JOB |

Energies

Energy Value Units
SCF Done: -1389.81406616 Eh
Zero-point correction 0.326985 Eh
Thermal correction to Energy 0.349222 Eh
Thermal correction to Enthalpy 0.350166 Eh
Thermal correction to Gibbs Free Energy 0.273743 Eh
Sum of electronic and zero-point Energies -1389.487081 Eh
Sum of electronic and thermal Energies -1389.464845 Eh
Sum of electronic and thermal Enthalpies -1389.463900 Eh
Sum of electronic and thermal Free Energies -1389.540323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8777 0.3781 -1.2656 2.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5702 -132.0580 -135.2841 -4.2876 -1.3947 -5.3845

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