GENERAL INFO

Title: 000277160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O2S2
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: -1421.27322361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0787 3.0006 -0.0159 3.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9050 -114.5639 -101.7809 -10.1362 1.4388 -1.4115

JOB |

Energies

Energy Value Units
SCF Done: -1421.27322245 Eh
Zero-point correction 0.185902 Eh
Thermal correction to Energy 0.203161 Eh
Thermal correction to Enthalpy 0.204105 Eh
Thermal correction to Gibbs Free Energy 0.138687 Eh
Sum of electronic and zero-point Energies -1421.087320 Eh
Sum of electronic and thermal Energies -1421.070061 Eh
Sum of electronic and thermal Enthalpies -1421.069117 Eh
Sum of electronic and thermal Free Energies -1421.134536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0135 3.0446 0.0052 3.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1004 -113.8237 -101.8097 10.5656 0.0238 -0.0078

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