GENERAL INFO

Title: 000237347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O8S
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: -1569.63033105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0193 -3.2928 -3.3967 4.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7601 -132.4836 -156.9743 -34.0081 -1.6348 8.1365

JOB |

Energies

Energy Value Units
SCF Done: -1569.63039609 Eh
Zero-point correction 0.194122 Eh
Thermal correction to Energy 0.214771 Eh
Thermal correction to Enthalpy 0.215715 Eh
Thermal correction to Gibbs Free Energy 0.141852 Eh
Sum of electronic and zero-point Energies -1569.436274 Eh
Sum of electronic and thermal Energies -1569.415625 Eh
Sum of electronic and thermal Enthalpies -1569.414681 Eh
Sum of electronic and thermal Free Energies -1569.488544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 -2.6812 -3.8976 4.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2030 -136.3930 -153.0505 -33.5870 -7.5081 11.6113

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