GENERAL INFO

Title: 000244533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O4S
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: -1438.81152261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 -4.9486 -3.7452 6.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9143 -133.1822 -137.2545 -7.7009 13.2814 11.7329

JOB |

Energies

Energy Value Units
SCF Done: -1438.81144950 Eh
Zero-point correction 0.299270 Eh
Thermal correction to Energy 0.321298 Eh
Thermal correction to Enthalpy 0.322242 Eh
Thermal correction to Gibbs Free Energy 0.246176 Eh
Sum of electronic and zero-point Energies -1438.512180 Eh
Sum of electronic and thermal Energies -1438.490151 Eh
Sum of electronic and thermal Enthalpies -1438.489207 Eh
Sum of electronic and thermal Free Energies -1438.565274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8809 4.7629 -4.3487 6.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1294 -129.1220 -140.7814 -8.4964 -11.1858 -13.8036

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