GENERAL INFO

Title: 000240891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N8O2S
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: -1489.96101496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0340 -2.4279 -6.5472 9.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2019 -120.5694 -167.0439 -8.6495 -19.6248 3.4409

JOB |

Energies

Energy Value Units
SCF Done: -1489.96101542 Eh
Zero-point correction 0.299583 Eh
Thermal correction to Energy 0.322084 Eh
Thermal correction to Enthalpy 0.323028 Eh
Thermal correction to Gibbs Free Energy 0.245278 Eh
Sum of electronic and zero-point Energies -1489.661433 Eh
Sum of electronic and thermal Energies -1489.638931 Eh
Sum of electronic and thermal Enthalpies -1489.637987 Eh
Sum of electronic and thermal Free Energies -1489.715738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0089 0.8371 -7.7074 9.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9414 -137.7353 -153.3835 1.1465 -21.3887 17.7084

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