GENERAL INFO

Title: 000100469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 O 3 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: -1345.08390823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0166 0.3419 -0.5177 11.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1497 -118.4393 -128.2127 6.4543 4.2250 4.7544

JOB |

Energies

Energy Value Units
SCF Done: -1345.08392356 Eh
Zero-point correction 0.260609 Eh
Thermal correction to Energy 0.279572 Eh
Thermal correction to Enthalpy 0.280517 Eh
Thermal correction to Gibbs Free Energy 0.210537 Eh
Sum of electronic and zero-point Energies -1344.823314 Eh
Sum of electronic and thermal Energies -1344.804351 Eh
Sum of electronic and thermal Enthalpies -1344.803407 Eh
Sum of electronic and thermal Free Energies -1344.873387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0290 -0.1141 0.3357 11.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6148 -116.4813 -130.2653 -6.3905 -1.3034 -0.3441

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