GENERAL INFO

Title: 000289290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO4S
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: -1026.01744626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0537 0.1324 -2.3744 6.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1778 -82.0139 -88.6391 10.0813 -3.1712 -2.5888

JOB |

Energies

Energy Value Units
SCF Done: -1026.01745784 Eh
Zero-point correction 0.179412 Eh
Thermal correction to Energy 0.193409 Eh
Thermal correction to Enthalpy 0.194353 Eh
Thermal correction to Gibbs Free Energy 0.137512 Eh
Sum of electronic and zero-point Energies -1025.838046 Eh
Sum of electronic and thermal Energies -1025.824049 Eh
Sum of electronic and thermal Enthalpies -1025.823105 Eh
Sum of electronic and thermal Free Energies -1025.879946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1080 -1.2578 -1.8479 6.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3634 -81.8400 -88.3586 10.8369 -0.7612 -1.6857

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