GENERAL INFO

Title: 000133220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 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: -1570.33316071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9194 -0.0137 -4.9613 5.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0114 -124.0487 -116.4833 18.8705 -12.9779 4.2554

JOB |

Energies

Energy Value Units
SCF Done: -1570.33315990 Eh
Zero-point correction 0.175321 Eh
Thermal correction to Energy 0.192826 Eh
Thermal correction to Enthalpy 0.193770 Eh
Thermal correction to Gibbs Free Energy 0.126766 Eh
Sum of electronic and zero-point Energies -1570.157839 Eh
Sum of electronic and thermal Energies -1570.140334 Eh
Sum of electronic and thermal Enthalpies -1570.139390 Eh
Sum of electronic and thermal Free Energies -1570.206393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5723 3.6196 3.4687 5.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2318 -114.2279 -114.0662 -26.6470 5.8938 2.5878

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