GENERAL INFO

Title: 000109333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 5 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: -1103.53619705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2621 1.9154 2.8838 4.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3360 -85.5864 -92.5141 8.2527 -5.7420 2.7324

JOB |

Energies

Energy Value Units
SCF Done: -1103.53604575 Eh
Zero-point correction 0.228546 Eh
Thermal correction to Energy 0.244775 Eh
Thermal correction to Enthalpy 0.245720 Eh
Thermal correction to Gibbs Free Energy 0.183010 Eh
Sum of electronic and zero-point Energies -1103.307500 Eh
Sum of electronic and thermal Energies -1103.291270 Eh
Sum of electronic and thermal Enthalpies -1103.290326 Eh
Sum of electronic and thermal Free Energies -1103.353036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1993 1.0401 -3.3627 4.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9057 -87.8699 -91.3738 -11.0627 -3.7506 -4.8246

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