GENERAL INFO

Title: 000170758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102246
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: -1442.20635084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9884 4.1941 -3.3982 5.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3035 -135.6513 -127.6780 -20.9633 -10.9145 6.8982

JOB |

Energies

Energy Value Units
SCF Done: -1442.20625393 Eh
Zero-point correction 0.246431 Eh
Thermal correction to Energy 0.268145 Eh
Thermal correction to Enthalpy 0.269089 Eh
Thermal correction to Gibbs Free Energy 0.194939 Eh
Sum of electronic and zero-point Energies -1441.959823 Eh
Sum of electronic and thermal Energies -1441.938109 Eh
Sum of electronic and thermal Enthalpies -1441.937165 Eh
Sum of electronic and thermal Free Energies -1442.011315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7511 -4.4521 -2.6880 5.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7522 -141.0638 -126.7502 11.3955 12.7760 4.2680

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