GENERAL INFO

Title: 000252546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O4S2
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: -1803.20834996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8025 8.8482 -2.8265 10.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6860 -141.4879 -152.7005 -28.1435 -19.7011 12.1916

JOB |

Energies

Energy Value Units
SCF Done: -1803.20830371 Eh
Zero-point correction 0.295034 Eh
Thermal correction to Energy 0.319764 Eh
Thermal correction to Enthalpy 0.320709 Eh
Thermal correction to Gibbs Free Energy 0.236032 Eh
Sum of electronic and zero-point Energies -1802.913269 Eh
Sum of electronic and thermal Energies -1802.888539 Eh
Sum of electronic and thermal Enthalpies -1802.887595 Eh
Sum of electronic and thermal Free Energies -1802.972271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9116 7.4556 -5.4638 10.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9852 -133.9277 -157.3676 -32.4598 -10.1167 7.8119

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