GENERAL INFO

Title: 000001908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 5 S 1
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: -1494.23707772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2093 0.0970 1.3642 1.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6318 -141.6958 -143.3568 0.8292 -14.0178 0.6497

JOB |

Energies

Energy Value Units
SCF Done: -1494.23704660 Eh
Zero-point correction 0.245641 Eh
Thermal correction to Energy 0.267548 Eh
Thermal correction to Enthalpy 0.268492 Eh
Thermal correction to Gibbs Free Energy 0.192929 Eh
Sum of electronic and zero-point Energies -1493.991405 Eh
Sum of electronic and thermal Energies -1493.969499 Eh
Sum of electronic and thermal Enthalpies -1493.968555 Eh
Sum of electronic and thermal Free Energies -1494.044118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2037 -0.0174 1.3723 1.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8351 -141.7660 -143.3906 1.4466 -13.6311 0.4589

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