GENERAL INFO

Title: 000151282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1007.56168364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4284 3.2730 -1.6853 3.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3141 -89.9917 -88.4814 4.3161 -3.1766 3.7395

JOB |

Energies

Energy Value Units
SCF Done: -1007.56164155 Eh
Zero-point correction 0.215232 Eh
Thermal correction to Energy 0.231299 Eh
Thermal correction to Enthalpy 0.232244 Eh
Thermal correction to Gibbs Free Energy 0.168741 Eh
Sum of electronic and zero-point Energies -1007.346410 Eh
Sum of electronic and thermal Energies -1007.330342 Eh
Sum of electronic and thermal Enthalpies -1007.329398 Eh
Sum of electronic and thermal Free Energies -1007.392900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5167 3.4600 1.1502 3.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8372 -91.4913 -85.4775 -3.0302 -4.8905 -2.5580

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