GENERAL INFO

Title: 000243163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147941
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: -1288.55559397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9001 -4.6423 -0.0310 6.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9214 -124.5142 -126.3545 -19.6361 -1.0104 0.9026

JOB |

Energies

Energy Value Units
SCF Done: -1288.55561238 Eh
Zero-point correction 0.289643 Eh
Thermal correction to Energy 0.310459 Eh
Thermal correction to Enthalpy 0.311403 Eh
Thermal correction to Gibbs Free Energy 0.236491 Eh
Sum of electronic and zero-point Energies -1288.265970 Eh
Sum of electronic and thermal Energies -1288.245153 Eh
Sum of electronic and thermal Enthalpies -1288.244209 Eh
Sum of electronic and thermal Free Energies -1288.319121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9111 4.6315 0.1267 6.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1660 -124.1059 -126.3731 19.0692 0.9290 0.5286

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