GENERAL INFO

Title: 000243129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4S2
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: -1438.03575183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3033 -0.0610 -0.0977 4.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4681 -113.4479 -106.8586 -4.9672 1.5656 2.8952

JOB |

Energies

Energy Value Units
SCF Done: -1438.03571988 Eh
Zero-point correction 0.171165 Eh
Thermal correction to Energy 0.185495 Eh
Thermal correction to Enthalpy 0.186439 Eh
Thermal correction to Gibbs Free Energy 0.126295 Eh
Sum of electronic and zero-point Energies -1437.864555 Eh
Sum of electronic and thermal Energies -1437.850225 Eh
Sum of electronic and thermal Enthalpies -1437.849281 Eh
Sum of electronic and thermal Free Energies -1437.909424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2938 -0.2905 -0.0001 4.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6589 -115.3057 -105.7592 6.0910 0.0078 0.0586

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