GENERAL INFO

Title: 000296479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O4S
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: -1476.87534134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0081 -6.1883 -0.2593 8.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2797 -139.1661 -136.3197 2.6963 -10.4331 3.1736

JOB |

Energies

Energy Value Units
SCF Done: -1476.87533108 Eh
Zero-point correction 0.303972 Eh
Thermal correction to Energy 0.326136 Eh
Thermal correction to Enthalpy 0.327080 Eh
Thermal correction to Gibbs Free Energy 0.250584 Eh
Sum of electronic and zero-point Energies -1476.571359 Eh
Sum of electronic and thermal Energies -1476.549195 Eh
Sum of electronic and thermal Enthalpies -1476.548251 Eh
Sum of electronic and thermal Free Energies -1476.624747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0231 -6.1658 0.4024 8.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2363 -137.9994 -135.0649 3.1250 -11.6988 3.1252

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