GENERAL INFO

Title: 000264524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N5O2S2
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: -1725.76746547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8837 -2.7788 -1.6583 5.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0723 -151.9034 -147.5600 -8.4000 -1.6696 -5.2147

JOB |

Energies

Energy Value Units
SCF Done: -1725.76740955 Eh
Zero-point correction 0.323563 Eh
Thermal correction to Energy 0.345441 Eh
Thermal correction to Enthalpy 0.346385 Eh
Thermal correction to Gibbs Free Energy 0.269383 Eh
Sum of electronic and zero-point Energies -1725.443847 Eh
Sum of electronic and thermal Energies -1725.421969 Eh
Sum of electronic and thermal Enthalpies -1725.421024 Eh
Sum of electronic and thermal Free Energies -1725.498026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0207 3.0488 -0.3071 5.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0119 -155.8552 -144.3946 -8.2503 -1.9601 2.3118

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