GENERAL INFO

Title: 000068460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 2 S 2
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: -1404.10372373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4888 2.2401 -1.8359 4.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3020 -101.4703 -106.7039 14.4845 -8.0902 -3.6029

JOB |

Energies

Energy Value Units
SCF Done: -1404.10373192 Eh
Zero-point correction 0.179914 Eh
Thermal correction to Energy 0.194888 Eh
Thermal correction to Enthalpy 0.195832 Eh
Thermal correction to Gibbs Free Energy 0.136802 Eh
Sum of electronic and zero-point Energies -1403.923818 Eh
Sum of electronic and thermal Energies -1403.908844 Eh
Sum of electronic and thermal Enthalpies -1403.907900 Eh
Sum of electronic and thermal Free Energies -1403.966930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4058 -1.2951 -2.6990 4.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1890 -103.2488 -105.2626 14.1983 11.0059 3.6591

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