GENERAL INFO

Title: 000246996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O3S
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: -1173.31710303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9074 -0.5814 -2.7566 7.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1869 -112.9927 -105.0915 -3.1661 3.3896 4.1918

JOB |

Energies

Energy Value Units
SCF Done: -1173.31707240 Eh
Zero-point correction 0.180992 Eh
Thermal correction to Energy 0.197438 Eh
Thermal correction to Enthalpy 0.198382 Eh
Thermal correction to Gibbs Free Energy 0.135030 Eh
Sum of electronic and zero-point Energies -1173.136081 Eh
Sum of electronic and thermal Energies -1173.119634 Eh
Sum of electronic and thermal Enthalpies -1173.118690 Eh
Sum of electronic and thermal Free Energies -1173.182042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8806 0.4217 2.8502 7.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7738 -114.5345 -103.6302 4.9939 -2.5742 2.5624

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