GENERAL INFO

Title: 000299244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188225
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: -1476.96287109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8701 -7.5970 0.5205 7.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3748 -136.3478 -135.9739 -4.2957 1.3670 0.6730

JOB |

Energies

Energy Value Units
SCF Done: -1476.96290825 Eh
Zero-point correction 0.234960 Eh
Thermal correction to Energy 0.255781 Eh
Thermal correction to Enthalpy 0.256725 Eh
Thermal correction to Gibbs Free Energy 0.181411 Eh
Sum of electronic and zero-point Energies -1476.727948 Eh
Sum of electronic and thermal Energies -1476.707128 Eh
Sum of electronic and thermal Enthalpies -1476.706183 Eh
Sum of electronic and thermal Free Energies -1476.781497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8984 7.6111 -0.0909 7.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1609 -138.1783 -135.9394 -5.0349 -2.6863 -1.0914

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