GENERAL INFO

Title: 000262963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2S4
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: -2239.36874163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3293 0.0000 1.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3602 -149.1197 -144.4294 -0.0003 5.8397 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2239.36869322 Eh
Zero-point correction 0.212762 Eh
Thermal correction to Energy 0.231972 Eh
Thermal correction to Enthalpy 0.232917 Eh
Thermal correction to Gibbs Free Energy 0.162289 Eh
Sum of electronic and zero-point Energies -2239.155932 Eh
Sum of electronic and thermal Energies -2239.136721 Eh
Sum of electronic and thermal Enthalpies -2239.135777 Eh
Sum of electronic and thermal Free Energies -2239.206404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 1.3291 1.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2120 -142.5782 -148.3864 8.7833 0.0049 0.0029

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