GENERAL INFO

Title: 000008808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 3 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: -1098.30915692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4797 -1.7801 1.3343 13.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0542 -97.1184 -94.6653 7.1811 -2.8635 8.0155

JOB |

Energies

Energy Value Units
SCF Done: -1098.30919555 Eh
Zero-point correction 0.187849 Eh
Thermal correction to Energy 0.205013 Eh
Thermal correction to Enthalpy 0.205958 Eh
Thermal correction to Gibbs Free Energy 0.140419 Eh
Sum of electronic and zero-point Energies -1098.121346 Eh
Sum of electronic and thermal Energies -1098.104182 Eh
Sum of electronic and thermal Enthalpies -1098.103238 Eh
Sum of electronic and thermal Free Energies -1098.168777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6354 0.5937 0.6031 13.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0844 -91.4098 -98.5399 7.2707 0.8751 -6.0992

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