GENERAL INFO

Title: 000257588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2S
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: -969.100753694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9857 -5.8806 -0.2930 7.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4611 -97.2622 -82.3824 -7.5586 -1.1262 -0.4646

JOB |

Energies

Energy Value Units
SCF Done: -969.100743603 Eh
Zero-point correction 0.193649 Eh
Thermal correction to Energy 0.208718 Eh
Thermal correction to Enthalpy 0.209663 Eh
Thermal correction to Gibbs Free Energy 0.150062 Eh
Sum of electronic and zero-point Energies -968.907094 Eh
Sum of electronic and thermal Energies -968.892025 Eh
Sum of electronic and thermal Enthalpies -968.891081 Eh
Sum of electronic and thermal Free Energies -968.950681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9649 -1.2209 -5.7742 7.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6876 -83.0811 -96.2704 -1.2051 -5.9227 -3.0901

Report data Creative Commons License
This HTML file Creative Commons License