GENERAL INFO

Title: 000280893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O6S
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: -1324.89092346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3504 0.4801 5.9626 6.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5921 -106.6461 -126.0192 8.3668 -15.0389 -5.1565

JOB |

Energies

Energy Value Units
SCF Done: -1324.89083417 Eh
Zero-point correction 0.225383 Eh
Thermal correction to Energy 0.244425 Eh
Thermal correction to Enthalpy 0.245369 Eh
Thermal correction to Gibbs Free Energy 0.176530 Eh
Sum of electronic and zero-point Energies -1324.665451 Eh
Sum of electronic and thermal Energies -1324.646409 Eh
Sum of electronic and thermal Enthalpies -1324.645465 Eh
Sum of electronic and thermal Free Energies -1324.714304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0945 4.3248 -3.8097 6.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4163 -118.8307 -109.5350 4.7379 -16.8888 7.0095

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