GENERAL INFO

Title: 000266329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165957
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: -1098.23562363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7529 1.0027 -0.8991 3.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2635 -105.0805 -92.0259 11.2208 -0.1146 1.1988

JOB |

Energies

Energy Value Units
SCF Done: -1098.23561990 Eh
Zero-point correction 0.179129 Eh
Thermal correction to Energy 0.193303 Eh
Thermal correction to Enthalpy 0.194247 Eh
Thermal correction to Gibbs Free Energy 0.135057 Eh
Sum of electronic and zero-point Energies -1098.056491 Eh
Sum of electronic and thermal Energies -1098.042317 Eh
Sum of electronic and thermal Enthalpies -1098.041373 Eh
Sum of electronic and thermal Free Energies -1098.100563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9344 -0.3977 -0.5073 3.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5702 -92.1370 -101.8236 2.7764 -9.6631 0.7335

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