GENERAL INFO

Title: 000095003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 4 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: -1834.01808576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9645 2.6421 -1.4424 3.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9390 -144.2191 -157.0665 20.9612 46.9969 -7.6650

JOB |

Energies

Energy Value Units
SCF Done: -1834.01810263 Eh
Zero-point correction 0.248000 Eh
Thermal correction to Energy 0.271989 Eh
Thermal correction to Enthalpy 0.272934 Eh
Thermal correction to Gibbs Free Energy 0.190686 Eh
Sum of electronic and zero-point Energies -1833.770103 Eh
Sum of electronic and thermal Energies -1833.746113 Eh
Sum of electronic and thermal Enthalpies -1833.745169 Eh
Sum of electronic and thermal Free Energies -1833.827417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8911 3.0328 0.0134 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9430 -140.5619 -156.6398 -3.9814 50.0780 0.2983

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