GENERAL INFO

Title: 000279495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N4O2S
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: -1002.33516488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5208 -2.8064 -3.4315 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3345 -75.4842 -91.0336 -1.6822 -9.1986 -3.2559

JOB |

Energies

Energy Value Units
SCF Done: -1002.33521973 Eh
Zero-point correction 0.191367 Eh
Thermal correction to Energy 0.206525 Eh
Thermal correction to Enthalpy 0.207469 Eh
Thermal correction to Gibbs Free Energy 0.149669 Eh
Sum of electronic and zero-point Energies -1002.143853 Eh
Sum of electronic and thermal Energies -1002.128695 Eh
Sum of electronic and thermal Enthalpies -1002.127751 Eh
Sum of electronic and thermal Free Energies -1002.185551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5207 2.2793 3.8021 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1894 -74.8639 -91.8756 -0.4520 8.5068 -0.4892

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