GENERAL INFO

Title: 000087432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 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: -915.211386774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8831 -3.3473 -0.2408 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5875 -73.3677 -79.4246 -17.1595 -1.1542 0.5197

JOB |

Energies

Energy Value Units
SCF Done: -915.211386241 Eh
Zero-point correction 0.212787 Eh
Thermal correction to Energy 0.228103 Eh
Thermal correction to Enthalpy 0.229047 Eh
Thermal correction to Gibbs Free Energy 0.168238 Eh
Sum of electronic and zero-point Energies -914.998599 Eh
Sum of electronic and thermal Energies -914.983283 Eh
Sum of electronic and thermal Enthalpies -914.982339 Eh
Sum of electronic and thermal Free Energies -915.043148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8843 3.3519 -0.1411 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9856 -73.3907 -79.4527 -16.2721 0.5940 -0.3079

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