GENERAL INFO

Title: 000150360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 6 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: -1272.13437612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6660 1.8016 3.4800 5.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4524 -100.6641 -119.5185 -1.6381 14.5144 -0.4961

JOB |

Energies

Energy Value Units
SCF Done: -1272.13436233 Eh
Zero-point correction 0.256604 Eh
Thermal correction to Energy 0.274504 Eh
Thermal correction to Enthalpy 0.275448 Eh
Thermal correction to Gibbs Free Energy 0.210152 Eh
Sum of electronic and zero-point Energies -1271.877759 Eh
Sum of electronic and thermal Energies -1271.859859 Eh
Sum of electronic and thermal Enthalpies -1271.858914 Eh
Sum of electronic and thermal Free Energies -1271.924210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4939 1.8986 -3.6034 5.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9542 -100.9902 -117.2143 -0.1524 14.0336 1.0587

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