GENERAL INFO

Title: 000042650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 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: -1532.04286279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5329 -3.1200 -0.0132 9.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6486 -109.5055 -113.3528 11.4493 0.0674 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -1532.04286596 Eh
Zero-point correction 0.153751 Eh
Thermal correction to Energy 0.168450 Eh
Thermal correction to Enthalpy 0.169394 Eh
Thermal correction to Gibbs Free Energy 0.109404 Eh
Sum of electronic and zero-point Energies -1531.889115 Eh
Sum of electronic and thermal Energies -1531.874416 Eh
Sum of electronic and thermal Enthalpies -1531.873472 Eh
Sum of electronic and thermal Free Energies -1531.933462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7123 2.5785 0.0148 9.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5698 -111.3172 -113.3524 -10.5866 -0.0663 -0.0218

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