GENERAL INFO

Title: 000217034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125825
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: -1156.92473844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4110 2.2273 -2.9443 4.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7433 -113.9411 -117.3252 17.1781 -2.1356 5.8253

JOB |

Energies

Energy Value Units
SCF Done: -1156.92472142 Eh
Zero-point correction 0.260749 Eh
Thermal correction to Energy 0.277941 Eh
Thermal correction to Enthalpy 0.278885 Eh
Thermal correction to Gibbs Free Energy 0.216162 Eh
Sum of electronic and zero-point Energies -1156.663973 Eh
Sum of electronic and thermal Energies -1156.646780 Eh
Sum of electronic and thermal Enthalpies -1156.645836 Eh
Sum of electronic and thermal Free Energies -1156.708560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8857 3.0149 1.4241 4.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5799 -113.5892 -111.9527 -17.4784 5.6255 -4.5965

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