GENERAL INFO

Title: 000207228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O5S
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: -1454.81383315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2067 -3.2187 -1.0530 6.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0300 -122.9695 -137.9667 18.0380 7.1192 -8.0797

JOB |

Energies

Energy Value Units
SCF Done: -1454.81386646 Eh
Zero-point correction 0.214786 Eh
Thermal correction to Energy 0.235195 Eh
Thermal correction to Enthalpy 0.236139 Eh
Thermal correction to Gibbs Free Energy 0.163121 Eh
Sum of electronic and zero-point Energies -1454.599080 Eh
Sum of electronic and thermal Energies -1454.578671 Eh
Sum of electronic and thermal Enthalpies -1454.577727 Eh
Sum of electronic and thermal Free Energies -1454.650745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0493 3.4115 1.2017 6.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7908 -120.2276 -138.6034 -14.1235 -7.0021 -7.1883

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