GENERAL INFO

Title: 000276656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O2S2
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: -1573.55002580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4003 1.8006 2.7299 4.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9868 -138.7739 -121.7587 -2.2513 20.8196 -4.7201

JOB |

Energies

Energy Value Units
SCF Done: -1573.55010402 Eh
Zero-point correction 0.213377 Eh
Thermal correction to Energy 0.230833 Eh
Thermal correction to Enthalpy 0.231777 Eh
Thermal correction to Gibbs Free Energy 0.165308 Eh
Sum of electronic and zero-point Energies -1573.336727 Eh
Sum of electronic and thermal Energies -1573.319271 Eh
Sum of electronic and thermal Enthalpies -1573.318327 Eh
Sum of electronic and thermal Free Energies -1573.384796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5206 3.0117 -1.0164 4.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4229 -136.3739 -124.1084 -11.5600 18.1091 -6.5796

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