GENERAL INFO

Title: 000113270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 O 8 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: -1793.29209730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5111 0.5145 -2.2383 2.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7773 -137.4343 -125.2517 -12.5678 -3.3691 3.9932

JOB |

Energies

Energy Value Units
SCF Done: -1793.29204359 Eh
Zero-point correction 0.148712 Eh
Thermal correction to Energy 0.168981 Eh
Thermal correction to Enthalpy 0.169926 Eh
Thermal correction to Gibbs Free Energy 0.097175 Eh
Sum of electronic and zero-point Energies -1793.143332 Eh
Sum of electronic and thermal Energies -1793.123062 Eh
Sum of electronic and thermal Enthalpies -1793.122118 Eh
Sum of electronic and thermal Free Energies -1793.194868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3289 1.0308 2.0894 2.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5612 -139.0455 -123.2498 11.2326 -5.1225 -1.2833

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