GENERAL INFO

Title: 000209445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 O 6 S 4
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: -2373.66839252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0470 -3.0987 2.0569 3.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4915 -150.8127 -142.0299 -4.6188 -4.1587 6.9110

JOB |

Energies

Energy Value Units
SCF Done: -2373.66833322 Eh
Zero-point correction 0.248155 Eh
Thermal correction to Energy 0.272505 Eh
Thermal correction to Enthalpy 0.273450 Eh
Thermal correction to Gibbs Free Energy 0.188553 Eh
Sum of electronic and zero-point Energies -2373.420178 Eh
Sum of electronic and thermal Energies -2373.395828 Eh
Sum of electronic and thermal Enthalpies -2373.394884 Eh
Sum of electronic and thermal Free Energies -2373.479780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5774 2.8947 2.2636 3.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0529 -153.1614 -143.4494 -5.9319 4.3334 -8.1786

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