GENERAL INFO

Title: 000105887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 N 1 O 7 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: -1417.28769367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1514 -5.3660 -0.5154 5.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4219 -71.9968 -81.8391 8.8600 -8.8462 -4.2156

JOB |

Energies

Energy Value Units
SCF Done: -1417.28764924 Eh
Zero-point correction 0.081869 Eh
Thermal correction to Energy 0.097483 Eh
Thermal correction to Enthalpy 0.098427 Eh
Thermal correction to Gibbs Free Energy 0.037065 Eh
Sum of electronic and zero-point Energies -1417.205780 Eh
Sum of electronic and thermal Energies -1417.190166 Eh
Sum of electronic and thermal Enthalpies -1417.189222 Eh
Sum of electronic and thermal Free Energies -1417.250585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7236 3.6042 -1.8781 5.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6916 -64.5371 -88.4063 -0.6382 6.1948 0.7362

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