GENERAL INFO

Title: 000015437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12437
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: -1007.43262372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2754 2.8673 2.0906 6.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2286 -82.7205 -84.1618 3.6942 -3.7011 0.2417

JOB |

Energies

Energy Value Units
SCF Done: -1007.43262829 Eh
Zero-point correction 0.209609 Eh
Thermal correction to Energy 0.226837 Eh
Thermal correction to Enthalpy 0.227781 Eh
Thermal correction to Gibbs Free Energy 0.162286 Eh
Sum of electronic and zero-point Energies -1007.223019 Eh
Sum of electronic and thermal Energies -1007.205791 Eh
Sum of electronic and thermal Enthalpies -1007.204847 Eh
Sum of electronic and thermal Free Energies -1007.270343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1912 -3.3683 -1.4569 6.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9689 -81.9738 -84.8031 -1.8948 3.9230 0.1027

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