GENERAL INFO

Title: 000290725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O3S2
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: -1573.79319493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2186 4.0992 -1.1875 7.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2376 -125.9564 -128.1089 -17.0537 6.0300 2.8487

JOB |

Energies

Energy Value Units
SCF Done: -1573.79324084 Eh
Zero-point correction 0.229653 Eh
Thermal correction to Energy 0.248403 Eh
Thermal correction to Enthalpy 0.249347 Eh
Thermal correction to Gibbs Free Energy 0.179090 Eh
Sum of electronic and zero-point Energies -1573.563588 Eh
Sum of electronic and thermal Energies -1573.544838 Eh
Sum of electronic and thermal Enthalpies -1573.543894 Eh
Sum of electronic and thermal Free Energies -1573.614151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6509 -4.8832 1.0523 7.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9561 -132.7512 -128.4756 15.2922 -5.6058 5.3248

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