GENERAL INFO

Title: 000269776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N4O4S
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: -1463.33285021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0343 -7.4317 -3.4306 8.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2664 -156.4675 -154.5708 1.3705 -3.1839 11.3555

JOB |

Energies

Energy Value Units
SCF Done: -1463.33282012 Eh
Zero-point correction 0.363893 Eh
Thermal correction to Energy 0.387363 Eh
Thermal correction to Enthalpy 0.388307 Eh
Thermal correction to Gibbs Free Energy 0.307581 Eh
Sum of electronic and zero-point Energies -1462.968927 Eh
Sum of electronic and thermal Energies -1462.945457 Eh
Sum of electronic and thermal Enthalpies -1462.944513 Eh
Sum of electronic and thermal Free Energies -1463.025239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0147 -7.6935 -2.7934 8.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3002 -155.8647 -156.7081 1.1689 -3.4610 10.7565

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