GENERAL INFO

Title: 000005329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1174.39304103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7952 4.6137 1.7376 5.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2666 -113.0689 -106.5023 11.8878 -8.4673 -7.3068

JOB |

Energies

Energy Value Units
SCF Done: -1174.39304379 Eh
Zero-point correction 0.201705 Eh
Thermal correction to Energy 0.218869 Eh
Thermal correction to Enthalpy 0.219813 Eh
Thermal correction to Gibbs Free Energy 0.154621 Eh
Sum of electronic and zero-point Energies -1174.191339 Eh
Sum of electronic and thermal Energies -1174.174175 Eh
Sum of electronic and thermal Enthalpies -1174.173231 Eh
Sum of electronic and thermal Free Energies -1174.238423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4903 -3.9826 -3.0736 5.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3846 -109.0491 -112.4787 -15.0796 0.2961 -7.9241

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