GENERAL INFO

Title: 000240366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O5S
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: -1225.28857176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 -2.9717 3.4322 5.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2686 -95.1921 -109.6183 -23.5024 -2.6793 -1.9348

JOB |

Energies

Energy Value Units
SCF Done: -1225.28851976 Eh
Zero-point correction 0.157132 Eh
Thermal correction to Energy 0.174146 Eh
Thermal correction to Enthalpy 0.175090 Eh
Thermal correction to Gibbs Free Energy 0.111415 Eh
Sum of electronic and zero-point Energies -1225.131387 Eh
Sum of electronic and thermal Energies -1225.114373 Eh
Sum of electronic and thermal Enthalpies -1225.113429 Eh
Sum of electronic and thermal Free Energies -1225.177105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3270 2.9565 -3.1681 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7088 -88.5158 -108.1253 21.2353 6.1940 1.3369

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