GENERAL INFO

Title: 000220686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O4S
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: -1307.17193591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7245 -3.5821 -3.4125 6.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3663 -113.1578 -117.0052 -1.0944 -9.6520 -3.2862

JOB |

Energies

Energy Value Units
SCF Done: -1307.17193668 Eh
Zero-point correction 0.265460 Eh
Thermal correction to Energy 0.287015 Eh
Thermal correction to Enthalpy 0.287959 Eh
Thermal correction to Gibbs Free Energy 0.211351 Eh
Sum of electronic and zero-point Energies -1306.906476 Eh
Sum of electronic and thermal Energies -1306.884922 Eh
Sum of electronic and thermal Enthalpies -1306.883978 Eh
Sum of electronic and thermal Free Energies -1306.960585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8318 -3.8786 2.8986 6.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3698 -113.3504 -116.5741 0.2126 -9.6751 3.3215

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