GENERAL INFO

Title: 000273545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O3S2
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: -1365.10056555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0640 -1.4758 -2.8869 3.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2781 -106.7580 -94.3175 2.7740 -2.7425 -3.7159

JOB |

Energies

Energy Value Units
SCF Done: -1365.10046614 Eh
Zero-point correction 0.169411 Eh
Thermal correction to Energy 0.183413 Eh
Thermal correction to Enthalpy 0.184357 Eh
Thermal correction to Gibbs Free Energy 0.128348 Eh
Sum of electronic and zero-point Energies -1364.931055 Eh
Sum of electronic and thermal Energies -1364.917053 Eh
Sum of electronic and thermal Enthalpies -1364.916109 Eh
Sum of electronic and thermal Free Energies -1364.972118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9538 1.7581 2.8040 3.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0997 -106.4294 -94.0676 -7.0658 2.4294 -5.2270

Report data Creative Commons License
This HTML file Creative Commons License