GENERAL INFO

Title: 000281624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O3S
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: -1044.39743345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1487 -2.0182 -0.2363 2.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9269 -94.7111 -100.1340 8.4232 3.0847 -4.3522

JOB |

Energies

Energy Value Units
SCF Done: -1044.39738074 Eh
Zero-point correction 0.195245 Eh
Thermal correction to Energy 0.211613 Eh
Thermal correction to Enthalpy 0.212557 Eh
Thermal correction to Gibbs Free Energy 0.148555 Eh
Sum of electronic and zero-point Energies -1044.202136 Eh
Sum of electronic and thermal Energies -1044.185768 Eh
Sum of electronic and thermal Enthalpies -1044.184824 Eh
Sum of electronic and thermal Free Energies -1044.248826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1070 2.0092 -0.3268 2.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9986 -99.2072 -97.2234 -6.7325 -0.4135 -5.5804

Report data Creative Commons License
This HTML file Creative Commons License