GENERAL INFO

Title: 000274339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O2S
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: -1098.23474698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1162 -3.1760 0.1397 6.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8891 -93.3327 -102.9499 -3.7917 0.0284 -0.1425

JOB |

Energies

Energy Value Units
SCF Done: -1098.23475100 Eh
Zero-point correction 0.178066 Eh
Thermal correction to Energy 0.192663 Eh
Thermal correction to Enthalpy 0.193607 Eh
Thermal correction to Gibbs Free Energy 0.135312 Eh
Sum of electronic and zero-point Energies -1098.056685 Eh
Sum of electronic and thermal Energies -1098.042088 Eh
Sum of electronic and thermal Enthalpies -1098.041144 Eh
Sum of electronic and thermal Free Energies -1098.099439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0358 3.3053 -0.0036 6.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9644 -93.0491 -102.9501 -2.9535 0.0154 0.0017

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