GENERAL INFO

Title: 000266334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N4O2S2
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: -1434.88434202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2774 -0.0633 0.8513 0.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8450 -109.2393 -101.0445 -12.8007 -3.0558 5.8136

JOB |

Energies

Energy Value Units
SCF Done: -1434.88436074 Eh
Zero-point correction 0.130999 Eh
Thermal correction to Energy 0.145828 Eh
Thermal correction to Enthalpy 0.146773 Eh
Thermal correction to Gibbs Free Energy 0.086690 Eh
Sum of electronic and zero-point Energies -1434.753362 Eh
Sum of electronic and thermal Energies -1434.738532 Eh
Sum of electronic and thermal Enthalpies -1434.737588 Eh
Sum of electronic and thermal Free Energies -1434.797671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1267 -0.2374 0.8567 0.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7043 -110.7354 -100.5207 -12.8935 -2.9464 1.5937

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