GENERAL INFO

Title: 000217024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O2S
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: -1156.93380561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6373 1.4913 2.9604 6.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6947 -106.7004 -117.0497 -2.9363 20.8199 0.2960

JOB |

Energies

Energy Value Units
SCF Done: -1156.93377289 Eh
Zero-point correction 0.260942 Eh
Thermal correction to Energy 0.278592 Eh
Thermal correction to Enthalpy 0.279537 Eh
Thermal correction to Gibbs Free Energy 0.211934 Eh
Sum of electronic and zero-point Energies -1156.672831 Eh
Sum of electronic and thermal Energies -1156.655181 Eh
Sum of electronic and thermal Enthalpies -1156.654236 Eh
Sum of electronic and thermal Free Energies -1156.721839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7224 1.8336 2.5813 6.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2049 -106.9944 -115.2935 -0.5251 20.6463 -1.0395

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