GENERAL INFO

Title: 000275673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NS2
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: -1198.52700918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4986 5.2537 1.5161 5.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7525 -83.6481 -87.0934 11.2521 2.9694 -4.9632

JOB |

Energies

Energy Value Units
SCF Done: -1198.52700340 Eh
Zero-point correction 0.158995 Eh
Thermal correction to Energy 0.169611 Eh
Thermal correction to Enthalpy 0.170555 Eh
Thermal correction to Gibbs Free Energy 0.121499 Eh
Sum of electronic and zero-point Energies -1198.368008 Eh
Sum of electronic and thermal Energies -1198.357393 Eh
Sum of electronic and thermal Enthalpies -1198.356449 Eh
Sum of electronic and thermal Free Energies -1198.405505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7368 -5.2934 1.0529 5.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1905 -81.7557 -86.0733 8.8908 -1.7185 4.4579

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