GENERAL INFO

Title: 000280182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O3S
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: -1324.38534077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0234 -0.2022 -1.7480 6.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0008 -121.2630 -132.6388 2.8555 2.2787 6.6935

JOB |

Energies

Energy Value Units
SCF Done: -1324.38529192 Eh
Zero-point correction 0.266946 Eh
Thermal correction to Energy 0.286613 Eh
Thermal correction to Enthalpy 0.287557 Eh
Thermal correction to Gibbs Free Energy 0.217730 Eh
Sum of electronic and zero-point Energies -1324.118346 Eh
Sum of electronic and thermal Energies -1324.098679 Eh
Sum of electronic and thermal Enthalpies -1324.097734 Eh
Sum of electronic and thermal Free Energies -1324.167562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9457 0.2703 1.9849 6.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2324 -130.3535 -122.4882 -3.9123 5.3313 -8.2326

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