GENERAL INFO

Title: 000276796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N7O3S2
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: -1867.18391760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3508 -6.8051 -0.5911 6.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3769 -155.2566 -152.0514 9.3399 -16.3177 -4.9132

JOB |

Energies

Energy Value Units
SCF Done: -1867.18388437 Eh
Zero-point correction 0.233063 Eh
Thermal correction to Energy 0.256467 Eh
Thermal correction to Enthalpy 0.257411 Eh
Thermal correction to Gibbs Free Energy 0.174850 Eh
Sum of electronic and zero-point Energies -1866.950821 Eh
Sum of electronic and thermal Energies -1866.927417 Eh
Sum of electronic and thermal Enthalpies -1866.926473 Eh
Sum of electronic and thermal Free Energies -1867.009034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0738 -5.1996 4.6305 6.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5288 -153.2332 -154.4354 -12.3631 -13.4719 4.0880

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