GENERAL INFO

Title: 000095893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 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: -1873.74349818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8198 3.2855 -1.8778 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2840 -144.4850 -151.4740 -16.3449 -21.5587 -5.3195

JOB |

Energies

Energy Value Units
SCF Done: -1873.74350784 Eh
Zero-point correction 0.222827 Eh
Thermal correction to Energy 0.246278 Eh
Thermal correction to Enthalpy 0.247223 Eh
Thermal correction to Gibbs Free Energy 0.165985 Eh
Sum of electronic and zero-point Energies -1873.520681 Eh
Sum of electronic and thermal Energies -1873.497229 Eh
Sum of electronic and thermal Enthalpies -1873.496285 Eh
Sum of electronic and thermal Free Energies -1873.577523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8094 3.7862 -0.0381 3.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2268 -140.3904 -156.4807 -3.3456 -28.7268 -0.0532

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