GENERAL INFO

Title: 000100468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 2 S 3
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: -2026.66137371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7042 -6.3426 -2.3685 8.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7849 -141.7361 -146.7592 13.9448 7.0666 -0.6669

JOB |

Energies

Energy Value Units
SCF Done: -2026.66137200 Eh
Zero-point correction 0.230527 Eh
Thermal correction to Energy 0.250463 Eh
Thermal correction to Enthalpy 0.251408 Eh
Thermal correction to Gibbs Free Energy 0.178341 Eh
Sum of electronic and zero-point Energies -2026.430845 Eh
Sum of electronic and thermal Energies -2026.410909 Eh
Sum of electronic and thermal Enthalpies -2026.409964 Eh
Sum of electronic and thermal Free Energies -2026.483031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5800 6.8712 0.1379 8.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1396 -142.8314 -145.6306 17.3428 -1.0308 0.6439

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