GENERAL INFO

Title: 000298483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O4S2
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: -1799.71025409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7012 6.6892 -3.8636 7.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1726 -150.5556 -159.3574 19.8737 -0.3508 -0.9540

JOB |

Energies

Energy Value Units
SCF Done: -1799.71023609 Eh
Zero-point correction 0.229711 Eh
Thermal correction to Energy 0.250846 Eh
Thermal correction to Enthalpy 0.251790 Eh
Thermal correction to Gibbs Free Energy 0.176641 Eh
Sum of electronic and zero-point Energies -1799.480525 Eh
Sum of electronic and thermal Energies -1799.459390 Eh
Sum of electronic and thermal Enthalpies -1799.458446 Eh
Sum of electronic and thermal Free Energies -1799.533595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7272 6.8133 -1.5069 7.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1450 -157.9662 -154.9336 -11.2232 15.3037 -1.0752

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