GENERAL INFO

Title: 000148833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79954
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: -1098.24221958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8550 -0.9788 0.7554 5.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8333 -100.4247 -105.7654 1.7822 5.1680 -2.2923

JOB |

Energies

Energy Value Units
SCF Done: -1098.24218662 Eh
Zero-point correction 0.185698 Eh
Thermal correction to Energy 0.202286 Eh
Thermal correction to Enthalpy 0.203230 Eh
Thermal correction to Gibbs Free Energy 0.138860 Eh
Sum of electronic and zero-point Energies -1098.056489 Eh
Sum of electronic and thermal Energies -1098.039900 Eh
Sum of electronic and thermal Enthalpies -1098.038956 Eh
Sum of electronic and thermal Free Energies -1098.103326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8360 1.2954 0.2614 5.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7071 -106.0918 -100.9603 -1.1104 1.5060 3.3632

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