GENERAL INFO

Title: 000099828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1365.78052557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5565 -1.8388 0.0015 3.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0855 -113.6091 -93.4701 12.8048 0.0071 -0.0220

JOB |

Energies

Energy Value Units
SCF Done: -1365.78050816 Eh
Zero-point correction 0.159611 Eh
Thermal correction to Energy 0.172109 Eh
Thermal correction to Enthalpy 0.173053 Eh
Thermal correction to Gibbs Free Energy 0.119329 Eh
Sum of electronic and zero-point Energies -1365.620897 Eh
Sum of electronic and thermal Energies -1365.608399 Eh
Sum of electronic and thermal Enthalpies -1365.607455 Eh
Sum of electronic and thermal Free Energies -1365.661179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6804 1.6524 0.0014 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8054 -110.9730 -93.4705 -12.8690 -0.0268 -0.0487

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