GENERAL INFO

Title: 000134340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 4 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: -985.753140636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8419 0.9714 -1.8781 2.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3559 -75.3392 -78.5962 3.8794 6.9037 1.1372

JOB |

Energies

Energy Value Units
SCF Done: -985.753128875 Eh
Zero-point correction 0.131080 Eh
Thermal correction to Energy 0.142939 Eh
Thermal correction to Enthalpy 0.143883 Eh
Thermal correction to Gibbs Free Energy 0.091149 Eh
Sum of electronic and zero-point Energies -985.622048 Eh
Sum of electronic and thermal Energies -985.610190 Eh
Sum of electronic and thermal Enthalpies -985.609246 Eh
Sum of electronic and thermal Free Energies -985.661980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7845 -0.8166 1.9739 2.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7329 -74.0898 -77.4947 -3.8761 -6.8810 0.9137

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