GENERAL INFO

Title: 000277464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24N2O4S
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: -1240.77269486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7024 -0.7713 1.5828 2.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1436 -117.0307 -119.7048 10.4457 8.1577 -8.3613

JOB |

Energies

Energy Value Units
SCF Done: -1240.77260873 Eh
Zero-point correction 0.347429 Eh
Thermal correction to Energy 0.371213 Eh
Thermal correction to Enthalpy 0.372157 Eh
Thermal correction to Gibbs Free Energy 0.287141 Eh
Sum of electronic and zero-point Energies -1240.425180 Eh
Sum of electronic and thermal Energies -1240.401396 Eh
Sum of electronic and thermal Enthalpies -1240.400451 Eh
Sum of electronic and thermal Free Energies -1240.485468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8171 0.9517 1.3383 2.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9412 -115.1366 -122.7070 11.9886 -8.4604 7.7953

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