GENERAL INFO

Title: 000117824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 6 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: -1572.96237614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5203 -0.7654 2.4288 2.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4489 -101.9594 -114.2345 9.4198 0.5443 3.4066

JOB |

Energies

Energy Value Units
SCF Done: -1572.96237284 Eh
Zero-point correction 0.162382 Eh
Thermal correction to Energy 0.180730 Eh
Thermal correction to Enthalpy 0.181674 Eh
Thermal correction to Gibbs Free Energy 0.116203 Eh
Sum of electronic and zero-point Energies -1572.799991 Eh
Sum of electronic and thermal Energies -1572.781643 Eh
Sum of electronic and thermal Enthalpies -1572.780699 Eh
Sum of electronic and thermal Free Energies -1572.846169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5017 0.6037 2.4779 2.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1888 -100.8168 -114.9493 8.6579 0.2139 -2.5586

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