GENERAL INFO

Title: 000041138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 2 S 3
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: -1799.67397544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8783 0.9265 -0.0079 4.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0068 -131.2082 -113.9304 -2.2420 0.0730 0.7151

JOB |

Energies

Energy Value Units
SCF Done: -1799.67393493 Eh
Zero-point correction 0.137725 Eh
Thermal correction to Energy 0.151247 Eh
Thermal correction to Enthalpy 0.152191 Eh
Thermal correction to Gibbs Free Energy 0.096462 Eh
Sum of electronic and zero-point Energies -1799.536210 Eh
Sum of electronic and thermal Energies -1799.522688 Eh
Sum of electronic and thermal Enthalpies -1799.521744 Eh
Sum of electronic and thermal Free Energies -1799.577473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8123 -1.2235 -0.0150 4.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0298 -131.5832 -113.9349 0.5323 -0.0234 -0.7786

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