GENERAL INFO

Title: 000191930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2 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: -1008.57473382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0237 -2.5155 -2.8263 3.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7241 -96.2476 -94.1573 7.8488 -3.2941 3.5474

JOB |

Energies

Energy Value Units
SCF Done: -1008.57474926 Eh
Zero-point correction 0.234443 Eh
Thermal correction to Energy 0.251035 Eh
Thermal correction to Enthalpy 0.251979 Eh
Thermal correction to Gibbs Free Energy 0.189271 Eh
Sum of electronic and zero-point Energies -1008.340306 Eh
Sum of electronic and thermal Energies -1008.323714 Eh
Sum of electronic and thermal Enthalpies -1008.322770 Eh
Sum of electronic and thermal Free Energies -1008.385479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0634 -1.3732 -3.5253 3.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8422 -96.1708 -91.8051 10.9521 -2.3978 1.6323

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