GENERAL INFO

Title: 000060778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 5 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: -1250.04791378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7743 3.5748 -1.0254 7.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7465 -108.5676 -114.4577 -3.9044 -11.6867 2.4218

JOB |

Energies

Energy Value Units
SCF Done: -1250.04786597 Eh
Zero-point correction 0.223912 Eh
Thermal correction to Energy 0.241916 Eh
Thermal correction to Enthalpy 0.242860 Eh
Thermal correction to Gibbs Free Energy 0.175896 Eh
Sum of electronic and zero-point Energies -1249.823954 Eh
Sum of electronic and thermal Energies -1249.805950 Eh
Sum of electronic and thermal Enthalpies -1249.805006 Eh
Sum of electronic and thermal Free Energies -1249.871969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0188 -5.7194 1.3479 7.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0964 -111.5086 -107.1176 1.8215 11.4658 -8.2374

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