GENERAL INFO

Title: 000052290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 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: -1651.80257511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0038 -6.1262 -1.4658 6.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8448 -142.7402 -144.4698 4.0702 -0.2339 -0.8486

JOB |

Energies

Energy Value Units
SCF Done: -1651.80252774 Eh
Zero-point correction 0.255256 Eh
Thermal correction to Energy 0.274657 Eh
Thermal correction to Enthalpy 0.275601 Eh
Thermal correction to Gibbs Free Energy 0.204169 Eh
Sum of electronic and zero-point Energies -1651.547272 Eh
Sum of electronic and thermal Energies -1651.527871 Eh
Sum of electronic and thermal Enthalpies -1651.526927 Eh
Sum of electronic and thermal Free Energies -1651.598359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4359 -6.0057 0.9136 6.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3714 -139.6983 -144.1444 -5.9926 -0.8888 0.6338

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