GENERAL INFO

Title: 000266331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3N5OS2
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: -1336.53867271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3725 -1.8205 0.0188 2.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6258 -94.4977 -88.7559 -0.2692 -0.0246 0.0449

JOB |

Energies

Energy Value Units
SCF Done: -1336.53867814 Eh
Zero-point correction 0.088925 Eh
Thermal correction to Energy 0.100428 Eh
Thermal correction to Enthalpy 0.101373 Eh
Thermal correction to Gibbs Free Energy 0.049457 Eh
Sum of electronic and zero-point Energies -1336.449753 Eh
Sum of electronic and thermal Energies -1336.438250 Eh
Sum of electronic and thermal Enthalpies -1336.437306 Eh
Sum of electronic and thermal Free Energies -1336.489221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3182 -1.8894 0.0086 2.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7154 -94.8396 -88.7556 -0.0451 -0.0225 0.0073

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