GENERAL INFO

Title: 000272663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N7O2S
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: -1395.54689074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8107 -0.7411 -0.8669 1.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5640 -137.5345 -118.9344 -2.5348 -6.3710 -3.6351

JOB |

Energies

Energy Value Units
SCF Done: -1395.54687494 Eh
Zero-point correction 0.256754 Eh
Thermal correction to Energy 0.277295 Eh
Thermal correction to Enthalpy 0.278239 Eh
Thermal correction to Gibbs Free Energy 0.204697 Eh
Sum of electronic and zero-point Energies -1395.290121 Eh
Sum of electronic and thermal Energies -1395.269580 Eh
Sum of electronic and thermal Enthalpies -1395.268636 Eh
Sum of electronic and thermal Free Energies -1395.342178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7401 0.8030 0.8744 1.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2423 -119.1987 -138.2084 -4.3345 -2.7351 -0.9689

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