GENERAL INFO

Title: 000207886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 5 O 2 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: -1133.79939823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4556 0.3571 1.7292 9.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5284 -97.4021 -102.6510 3.8911 -1.7903 2.3190

JOB |

Energies

Energy Value Units
SCF Done: -1133.79936396 Eh
Zero-point correction 0.221726 Eh
Thermal correction to Energy 0.237871 Eh
Thermal correction to Enthalpy 0.238815 Eh
Thermal correction to Gibbs Free Energy 0.176829 Eh
Sum of electronic and zero-point Energies -1133.577638 Eh
Sum of electronic and thermal Energies -1133.561493 Eh
Sum of electronic and thermal Enthalpies -1133.560549 Eh
Sum of electronic and thermal Free Energies -1133.622535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6067 -0.4649 0.1620 9.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9938 -102.2474 -98.7660 4.7907 3.1586 -3.9104

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