GENERAL INFO

Title: 000101012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 4 S 2
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: -1383.55292455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7795 -2.3729 1.9509 5.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8401 -78.6131 -95.7253 -7.5812 3.4781 8.1693

JOB |

Energies

Energy Value Units
SCF Done: -1383.55292907 Eh
Zero-point correction 0.129431 Eh
Thermal correction to Energy 0.143659 Eh
Thermal correction to Enthalpy 0.144603 Eh
Thermal correction to Gibbs Free Energy 0.087992 Eh
Sum of electronic and zero-point Energies -1383.423498 Eh
Sum of electronic and thermal Energies -1383.409270 Eh
Sum of electronic and thermal Enthalpies -1383.408326 Eh
Sum of electronic and thermal Free Energies -1383.464938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1268 1.2738 -2.0913 5.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0473 -75.3136 -96.9135 5.1371 -5.0907 5.7338

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