GENERAL INFO

Title: 000258712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O2S
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: -1288.53401064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8595 -6.5919 1.2722 7.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1621 -130.8796 -123.2678 8.2784 -9.3601 4.1247

JOB |

Energies

Energy Value Units
SCF Done: -1288.53395892 Eh
Zero-point correction 0.293024 Eh
Thermal correction to Energy 0.311918 Eh
Thermal correction to Enthalpy 0.312862 Eh
Thermal correction to Gibbs Free Energy 0.242955 Eh
Sum of electronic and zero-point Energies -1288.240935 Eh
Sum of electronic and thermal Energies -1288.222041 Eh
Sum of electronic and thermal Enthalpies -1288.221097 Eh
Sum of electronic and thermal Free Energies -1288.291004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0696 -6.5882 0.0038 7.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3296 -131.3990 -123.2232 -10.2109 -1.1267 -0.6504

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