GENERAL INFO

Title: 000264788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4O6S3
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: -2056.98666826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1408 5.2442 0.0033 10.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3231 -123.7949 -135.1233 -23.7670 -0.0423 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -2056.98666601 Eh
Zero-point correction 0.131069 Eh
Thermal correction to Energy 0.149995 Eh
Thermal correction to Enthalpy 0.150939 Eh
Thermal correction to Gibbs Free Energy 0.081864 Eh
Sum of electronic and zero-point Energies -2056.855597 Eh
Sum of electronic and thermal Energies -2056.836671 Eh
Sum of electronic and thermal Enthalpies -2056.835727 Eh
Sum of electronic and thermal Free Energies -2056.904802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9859 -5.5049 -0.0050 10.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7188 -126.2076 -135.1233 24.2012 0.0505 0.0063

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