GENERAL INFO

Title: 000187455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 5 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: -1219.13115174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1955 -4.1796 -0.5592 4.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5570 -107.9877 -112.1386 10.0377 -11.3404 -7.0514

JOB |

Energies

Energy Value Units
SCF Done: -1219.13112822 Eh
Zero-point correction 0.267071 Eh
Thermal correction to Energy 0.287482 Eh
Thermal correction to Enthalpy 0.288426 Eh
Thermal correction to Gibbs Free Energy 0.213950 Eh
Sum of electronic and zero-point Energies -1218.864057 Eh
Sum of electronic and thermal Energies -1218.843646 Eh
Sum of electronic and thermal Enthalpies -1218.842702 Eh
Sum of electronic and thermal Free Energies -1218.917178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0653 3.5168 -0.9198 4.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1977 -110.3972 -113.2916 9.9912 11.7821 4.1010

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