GENERAL INFO

Title: 000086505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 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: -1216.92882252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5927 -2.7540 2.2065 5.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2634 -101.0655 -97.4081 2.4371 -6.4356 -3.6352

JOB |

Energies

Energy Value Units
SCF Done: -1216.92891606 Eh
Zero-point correction 0.241387 Eh
Thermal correction to Energy 0.259211 Eh
Thermal correction to Enthalpy 0.260155 Eh
Thermal correction to Gibbs Free Energy 0.194484 Eh
Sum of electronic and zero-point Energies -1216.687530 Eh
Sum of electronic and thermal Energies -1216.669705 Eh
Sum of electronic and thermal Enthalpies -1216.668761 Eh
Sum of electronic and thermal Free Energies -1216.734432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7361 4.1043 -1.0135 5.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9249 -99.0585 -99.7522 -3.0617 6.4150 -2.6702

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