GENERAL INFO

Title: 000151336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 6 S 1
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: -1246.33434208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3039 3.1563 2.5420 4.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6467 -108.3697 -99.2658 9.9317 -4.2767 -0.2834

JOB |

Energies

Energy Value Units
SCF Done: -1246.33434103 Eh
Zero-point correction 0.167692 Eh
Thermal correction to Energy 0.185112 Eh
Thermal correction to Enthalpy 0.186056 Eh
Thermal correction to Gibbs Free Energy 0.119304 Eh
Sum of electronic and zero-point Energies -1246.166649 Eh
Sum of electronic and thermal Energies -1246.149229 Eh
Sum of electronic and thermal Enthalpies -1246.148285 Eh
Sum of electronic and thermal Free Energies -1246.215037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3343 3.1546 2.5282 4.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5545 -108.4026 -99.2527 11.3386 -2.7646 -0.4986

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