GENERAL INFO

Title: 000261925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O5S
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: -1589.84314112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7899 5.0228 -2.0753 8.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4256 -165.0748 -153.0246 44.1907 -6.7681 5.9170

JOB |

Energies

Energy Value Units
SCF Done: -1589.84314150 Eh
Zero-point correction 0.310272 Eh
Thermal correction to Energy 0.336043 Eh
Thermal correction to Enthalpy 0.336987 Eh
Thermal correction to Gibbs Free Energy 0.249152 Eh
Sum of electronic and zero-point Energies -1589.532870 Eh
Sum of electronic and thermal Energies -1589.507098 Eh
Sum of electronic and thermal Enthalpies -1589.506154 Eh
Sum of electronic and thermal Free Energies -1589.593989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4807 5.6639 1.2471 8.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0234 -160.7127 -152.6795 41.6310 18.4419 -4.8593

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