GENERAL INFO

Title: 000275256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2OS2
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: -1405.04294920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1291 -0.8414 -0.8495 2.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1631 -121.8952 -103.5894 6.9055 -1.4054 3.3925

JOB |

Energies

Energy Value Units
SCF Done: -1405.04297623 Eh
Zero-point correction 0.186949 Eh
Thermal correction to Energy 0.202300 Eh
Thermal correction to Enthalpy 0.203244 Eh
Thermal correction to Gibbs Free Energy 0.141196 Eh
Sum of electronic and zero-point Energies -1404.856027 Eh
Sum of electronic and thermal Energies -1404.840676 Eh
Sum of electronic and thermal Enthalpies -1404.839732 Eh
Sum of electronic and thermal Free Energies -1404.901780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1302 0.1420 1.1861 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8656 -118.7790 -106.1593 -7.7544 -2.3413 -6.7082

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