GENERAL INFO

Title: 000255318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O7S
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: -1643.08987064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9134 5.1048 1.6319 7.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1538 -151.6051 -155.0373 -19.9798 -8.0672 -7.0788

JOB |

Energies

Energy Value Units
SCF Done: -1643.08988691 Eh
Zero-point correction 0.227603 Eh
Thermal correction to Energy 0.250674 Eh
Thermal correction to Enthalpy 0.251618 Eh
Thermal correction to Gibbs Free Energy 0.172082 Eh
Sum of electronic and zero-point Energies -1642.862284 Eh
Sum of electronic and thermal Energies -1642.839213 Eh
Sum of electronic and thermal Enthalpies -1642.838269 Eh
Sum of electronic and thermal Free Energies -1642.917805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6889 5.4294 1.3586 7.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9950 -149.5161 -154.3819 -17.5871 -6.6174 -7.0014

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