GENERAL INFO

Title: 000107476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -915.581548861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1495 -0.9994 1.7014 6.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1437 -72.9341 -70.2964 -5.3234 -2.9017 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -915.581520564 Eh
Zero-point correction 0.226893 Eh
Thermal correction to Energy 0.241543 Eh
Thermal correction to Enthalpy 0.242487 Eh
Thermal correction to Gibbs Free Energy 0.185677 Eh
Sum of electronic and zero-point Energies -915.354627 Eh
Sum of electronic and thermal Energies -915.339978 Eh
Sum of electronic and thermal Enthalpies -915.339034 Eh
Sum of electronic and thermal Free Energies -915.395844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9389 1.8073 -0.5935 6.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3840 -69.7846 -73.7943 -2.5431 1.7733 0.0003

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