GENERAL INFO

Title: 000108322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4 O 6 S 2
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: -1969.59496207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8307 3.8016 6.3547 8.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1187 -148.4785 -161.9019 -13.0887 24.2690 1.2347

JOB |

Energies

Energy Value Units
SCF Done: -1969.59496007 Eh
Zero-point correction 0.289470 Eh
Thermal correction to Energy 0.317563 Eh
Thermal correction to Enthalpy 0.318507 Eh
Thermal correction to Gibbs Free Energy 0.228318 Eh
Sum of electronic and zero-point Energies -1969.305490 Eh
Sum of electronic and thermal Energies -1969.277397 Eh
Sum of electronic and thermal Enthalpies -1969.276453 Eh
Sum of electronic and thermal Free Energies -1969.366642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5693 6.6031 3.6293 8.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6830 -149.6454 -160.2999 -3.4980 25.4171 -6.6547

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