GENERAL INFO

Title: 000193562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115932
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: -1007.57321701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8001 2.2622 -1.3140 5.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0463 -81.7448 -83.0815 7.3990 6.1472 -0.6643

JOB |

Energies

Energy Value Units
SCF Done: -1007.57322815 Eh
Zero-point correction 0.216389 Eh
Thermal correction to Energy 0.232173 Eh
Thermal correction to Enthalpy 0.233118 Eh
Thermal correction to Gibbs Free Energy 0.171496 Eh
Sum of electronic and zero-point Energies -1007.356839 Eh
Sum of electronic and thermal Energies -1007.341055 Eh
Sum of electronic and thermal Enthalpies -1007.340111 Eh
Sum of electronic and thermal Free Energies -1007.401732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9951 -2.0291 -0.9061 5.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6457 -80.1077 -82.0265 10.0835 -2.1860 -0.7269

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