GENERAL INFO

Title: 000281345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O5S2
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: -1971.78623054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2932 0.2994 0.8428 3.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2871 -176.5009 -165.1316 35.7709 -41.2547 4.9953

JOB |

Energies

Energy Value Units
SCF Done: -1971.78618143 Eh
Zero-point correction 0.322246 Eh
Thermal correction to Energy 0.348040 Eh
Thermal correction to Enthalpy 0.348985 Eh
Thermal correction to Gibbs Free Energy 0.262691 Eh
Sum of electronic and zero-point Energies -1971.463936 Eh
Sum of electronic and thermal Energies -1971.438141 Eh
Sum of electronic and thermal Enthalpies -1971.437197 Eh
Sum of electronic and thermal Free Energies -1971.523490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2826 -0.0995 -0.9264 3.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6757 -180.0091 -164.2321 -51.9803 -16.1224 2.9417

Report data Creative Commons License
This HTML file Creative Commons License