GENERAL INFO

Title: 000130887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 3 O 4 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: -1837.99877759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6626 0.1719 1.2387 1.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9442 -158.3366 -146.7378 -9.2128 0.3981 -10.4515

JOB |

Energies

Energy Value Units
SCF Done: -1837.99878304 Eh
Zero-point correction 0.238487 Eh
Thermal correction to Energy 0.260300 Eh
Thermal correction to Enthalpy 0.261245 Eh
Thermal correction to Gibbs Free Energy 0.183478 Eh
Sum of electronic and zero-point Energies -1837.760296 Eh
Sum of electronic and thermal Energies -1837.738483 Eh
Sum of electronic and thermal Enthalpies -1837.737539 Eh
Sum of electronic and thermal Free Energies -1837.815305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6699 1.1374 -0.5117 1.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4867 -142.4205 -160.4924 -0.6213 6.7702 7.4922

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