GENERAL INFO

Title: 000049392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 2 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: -1440.84612830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8396 -2.0646 0.8220 8.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8709 -103.2077 -108.5240 -12.6176 -1.8063 -3.7259

JOB |

Energies

Energy Value Units
SCF Done: -1440.84607865 Eh
Zero-point correction 0.163874 Eh
Thermal correction to Energy 0.178250 Eh
Thermal correction to Enthalpy 0.179194 Eh
Thermal correction to Gibbs Free Energy 0.120099 Eh
Sum of electronic and zero-point Energies -1440.682205 Eh
Sum of electronic and thermal Energies -1440.667828 Eh
Sum of electronic and thermal Enthalpies -1440.666884 Eh
Sum of electronic and thermal Free Energies -1440.725979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9702 1.6646 -0.3290 8.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4725 -99.6124 -109.9572 10.5915 5.6133 -0.4370

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