GENERAL INFO

Title: 000299524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O3S
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: -1401.69432948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1753 4.3932 2.7588 5.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9518 -132.9866 -130.3623 4.2901 -24.3883 -4.3945

JOB |

Energies

Energy Value Units
SCF Done: -1401.69432665 Eh
Zero-point correction 0.299935 Eh
Thermal correction to Energy 0.321814 Eh
Thermal correction to Enthalpy 0.322758 Eh
Thermal correction to Gibbs Free Energy 0.245253 Eh
Sum of electronic and zero-point Energies -1401.394391 Eh
Sum of electronic and thermal Energies -1401.372513 Eh
Sum of electronic and thermal Enthalpies -1401.371569 Eh
Sum of electronic and thermal Free Energies -1401.449073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0536 3.7041 3.6692 5.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5963 -130.3630 -133.1566 9.2493 -23.1526 -4.5758

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