GENERAL INFO

Title: 000043689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 1 O 6 S 2
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: -1695.46404349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0120 -7.4441 -0.8251 7.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0927 -136.3013 -142.1198 -1.3147 -13.6283 -1.6598

JOB |

Energies

Energy Value Units
SCF Done: -1695.46401720 Eh
Zero-point correction 0.335129 Eh
Thermal correction to Energy 0.361553 Eh
Thermal correction to Enthalpy 0.362498 Eh
Thermal correction to Gibbs Free Energy 0.270427 Eh
Sum of electronic and zero-point Energies -1695.128888 Eh
Sum of electronic and thermal Energies -1695.102464 Eh
Sum of electronic and thermal Enthalpies -1695.101520 Eh
Sum of electronic and thermal Free Energies -1695.193590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0247 7.4787 0.4085 7.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2804 -135.6297 -141.7308 2.1248 13.5628 -1.8837

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