GENERAL INFO

Title: 000256159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N7O2S2
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: -1715.97480195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3946 -1.3144 -4.4128 7.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8092 -131.0772 -136.2030 31.8448 -0.1678 8.4234

JOB |

Energies

Energy Value Units
SCF Done: -1715.97482886 Eh
Zero-point correction 0.218386 Eh
Thermal correction to Energy 0.240127 Eh
Thermal correction to Enthalpy 0.241071 Eh
Thermal correction to Gibbs Free Energy 0.163559 Eh
Sum of electronic and zero-point Energies -1715.756443 Eh
Sum of electronic and thermal Energies -1715.734702 Eh
Sum of electronic and thermal Enthalpies -1715.733758 Eh
Sum of electronic and thermal Free Energies -1715.811270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5510 3.3039 2.8732 7.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2365 -125.3646 -140.2342 -28.2625 16.0725 1.7899

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