GENERAL INFO

Title: 000127043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 O 3 S 2
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: -1587.14022902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9615 -3.7497 -2.8001 5.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8526 -122.3994 -117.3681 3.8297 -20.1629 2.8055

JOB |

Energies

Energy Value Units
SCF Done: -1587.14022473 Eh
Zero-point correction 0.167016 Eh
Thermal correction to Energy 0.185171 Eh
Thermal correction to Enthalpy 0.186115 Eh
Thermal correction to Gibbs Free Energy 0.118429 Eh
Sum of electronic and zero-point Energies -1586.973209 Eh
Sum of electronic and thermal Energies -1586.955054 Eh
Sum of electronic and thermal Enthalpies -1586.954109 Eh
Sum of electronic and thermal Free Energies -1587.021796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7720 -1.4948 4.5143 5.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2401 -125.2406 -119.2392 -14.4399 -16.8873 0.3257

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