GENERAL INFO

Title: 000127991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1178.46497057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8175 -6.3503 0.5944 9.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5937 -99.2780 -105.0382 28.6783 -4.9792 -7.2089

JOB |

Energies

Energy Value Units
SCF Done: -1178.46493208 Eh
Zero-point correction 0.214368 Eh
Thermal correction to Energy 0.232609 Eh
Thermal correction to Enthalpy 0.233554 Eh
Thermal correction to Gibbs Free Energy 0.165760 Eh
Sum of electronic and zero-point Energies -1178.250564 Eh
Sum of electronic and thermal Energies -1178.232323 Eh
Sum of electronic and thermal Enthalpies -1178.231379 Eh
Sum of electronic and thermal Free Energies -1178.299172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3018 5.7123 -1.1033 9.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4646 -93.5315 -102.7012 -23.1118 6.5102 -9.8208

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