GENERAL INFO

Title: 000160936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 9 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: -1442.18213956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3570 -0.4495 -2.2363 4.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0316 -118.0289 -136.7703 11.5985 -0.4025 3.4656

JOB |

Energies

Energy Value Units
SCF Done: -1442.18210134 Eh
Zero-point correction 0.245946 Eh
Thermal correction to Energy 0.269186 Eh
Thermal correction to Enthalpy 0.270130 Eh
Thermal correction to Gibbs Free Energy 0.188654 Eh
Sum of electronic and zero-point Energies -1441.936155 Eh
Sum of electronic and thermal Energies -1441.912915 Eh
Sum of electronic and thermal Enthalpies -1441.911971 Eh
Sum of electronic and thermal Free Energies -1441.993447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4603 -1.9455 -0.8457 4.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6271 -127.9700 -127.2577 5.9928 -9.9558 -10.0101

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