GENERAL INFO

Title: 000251939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O3S2
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: -1609.35304818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6772 4.2361 -2.3003 7.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9190 -131.6550 -121.9967 -10.0203 -28.9092 2.1327

JOB |

Energies

Energy Value Units
SCF Done: -1609.35306058 Eh
Zero-point correction 0.187799 Eh
Thermal correction to Energy 0.206209 Eh
Thermal correction to Enthalpy 0.207153 Eh
Thermal correction to Gibbs Free Energy 0.136318 Eh
Sum of electronic and zero-point Energies -1609.165261 Eh
Sum of electronic and thermal Energies -1609.146852 Eh
Sum of electronic and thermal Enthalpies -1609.145907 Eh
Sum of electronic and thermal Free Energies -1609.216742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5885 -3.0705 -3.8484 7.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7822 -129.7683 -124.6053 -21.3363 21.9080 -5.8072

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