GENERAL INFO

Title: 000188830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 1 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: -1405.07683113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6131 2.5151 -1.2442 3.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7279 -111.8841 -112.4807 10.8793 -3.4266 -0.5722

JOB |

Energies

Energy Value Units
SCF Done: -1405.07679157 Eh
Zero-point correction 0.188819 Eh
Thermal correction to Energy 0.203587 Eh
Thermal correction to Enthalpy 0.204531 Eh
Thermal correction to Gibbs Free Energy 0.145752 Eh
Sum of electronic and zero-point Energies -1404.887972 Eh
Sum of electronic and thermal Energies -1404.873205 Eh
Sum of electronic and thermal Enthalpies -1404.872260 Eh
Sum of electronic and thermal Free Energies -1404.931040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2888 -2.7403 1.3977 3.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1406 -113.2129 -111.5087 -4.5355 4.9415 -0.9336

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