GENERAL INFO

Title: 000251484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O2S
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: -1116.73673074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9486 -1.0708 0.0002 5.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9984 -105.7403 -101.4035 -4.6150 0.0026 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1116.73671324 Eh
Zero-point correction 0.212823 Eh
Thermal correction to Energy 0.229279 Eh
Thermal correction to Enthalpy 0.230224 Eh
Thermal correction to Gibbs Free Energy 0.167496 Eh
Sum of electronic and zero-point Energies -1116.523890 Eh
Sum of electronic and thermal Energies -1116.507434 Eh
Sum of electronic and thermal Enthalpies -1116.506490 Eh
Sum of electronic and thermal Free Energies -1116.569218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9242 1.1781 -0.0002 5.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1488 -105.4352 -101.4033 4.7198 -0.0004 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License