GENERAL INFO

Title: 000236065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O5S
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: -1476.84856834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7127 3.9430 0.8623 5.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6523 -128.1378 -152.1567 30.2704 -6.0524 2.6793

JOB |

Energies

Energy Value Units
SCF Done: -1476.84851036 Eh
Zero-point correction 0.232210 Eh
Thermal correction to Energy 0.253696 Eh
Thermal correction to Enthalpy 0.254640 Eh
Thermal correction to Gibbs Free Energy 0.176973 Eh
Sum of electronic and zero-point Energies -1476.616301 Eh
Sum of electronic and thermal Energies -1476.594814 Eh
Sum of electronic and thermal Enthalpies -1476.593870 Eh
Sum of electronic and thermal Free Energies -1476.671538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5330 -3.9917 -1.2884 5.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6392 -134.2414 -150.7003 -28.9112 -0.6847 7.3615

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