GENERAL INFO

Title: 000083263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1083.48786912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9339 -3.0610 4.1444 7.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4794 -89.4147 -101.5954 6.0962 12.8507 6.1543

JOB |

Energies

Energy Value Units
SCF Done: -1083.48787299 Eh
Zero-point correction 0.225383 Eh
Thermal correction to Energy 0.241983 Eh
Thermal correction to Enthalpy 0.242927 Eh
Thermal correction to Gibbs Free Energy 0.181107 Eh
Sum of electronic and zero-point Energies -1083.262490 Eh
Sum of electronic and thermal Energies -1083.245890 Eh
Sum of electronic and thermal Enthalpies -1083.244946 Eh
Sum of electronic and thermal Free Energies -1083.306766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8530 -2.0088 4.8439 7.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4246 -86.8330 -104.3804 9.4574 9.9785 2.5611

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