GENERAL INFO

Title: 000084092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -1062.58175145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5670 -0.5314 -2.8947 3.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8933 -106.0603 -96.4936 -2.5635 4.4435 4.8272

JOB |

Energies

Energy Value Units
SCF Done: -1062.58176560 Eh
Zero-point correction 0.216046 Eh
Thermal correction to Energy 0.232292 Eh
Thermal correction to Enthalpy 0.233237 Eh
Thermal correction to Gibbs Free Energy 0.171950 Eh
Sum of electronic and zero-point Energies -1062.365719 Eh
Sum of electronic and thermal Energies -1062.349473 Eh
Sum of electronic and thermal Enthalpies -1062.348529 Eh
Sum of electronic and thermal Free Energies -1062.409816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7536 0.5530 -2.7820 3.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4334 -105.4739 -97.4725 -3.9845 -1.6584 -5.2877

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