GENERAL INFO

Title: 000265563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166539
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: -1454.90754541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4060 3.9775 1.0457 4.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1307 -131.4190 -141.9094 1.0969 -0.0071 1.9159

JOB |

Energies

Energy Value Units
SCF Done: -1454.90757928 Eh
Zero-point correction 0.216888 Eh
Thermal correction to Energy 0.237008 Eh
Thermal correction to Enthalpy 0.237952 Eh
Thermal correction to Gibbs Free Energy 0.166440 Eh
Sum of electronic and zero-point Energies -1454.690692 Eh
Sum of electronic and thermal Energies -1454.670571 Eh
Sum of electronic and thermal Enthalpies -1454.669627 Eh
Sum of electronic and thermal Free Energies -1454.741139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4450 4.1071 0.1200 4.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1960 -128.7847 -142.0894 -0.4601 -0.2288 1.6478

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