GENERAL INFO

Title: 000002608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1208.67991299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5841 4.9521 -2.7134 8.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2868 -102.5001 -119.5070 -15.4248 -19.2132 3.2242

JOB |

Energies

Energy Value Units
SCF Done: -1208.67989676 Eh
Zero-point correction 0.210597 Eh
Thermal correction to Energy 0.227896 Eh
Thermal correction to Enthalpy 0.228840 Eh
Thermal correction to Gibbs Free Energy 0.164180 Eh
Sum of electronic and zero-point Energies -1208.469300 Eh
Sum of electronic and thermal Energies -1208.452001 Eh
Sum of electronic and thermal Enthalpies -1208.451057 Eh
Sum of electronic and thermal Free Energies -1208.515717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7782 -4.5489 2.9328 8.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6327 -103.4418 -119.8383 18.2325 17.8977 2.1359

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