GENERAL INFO

Title: 000053708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 2 S 1
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: -1121.51684615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8152 1.5125 1.3608 2.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8541 -119.7001 -110.1835 -17.0335 3.7857 -9.9563

JOB |

Energies

Energy Value Units
SCF Done: -1121.51679769 Eh
Zero-point correction 0.218975 Eh
Thermal correction to Energy 0.235427 Eh
Thermal correction to Enthalpy 0.236371 Eh
Thermal correction to Gibbs Free Energy 0.173383 Eh
Sum of electronic and zero-point Energies -1121.297823 Eh
Sum of electronic and thermal Energies -1121.281371 Eh
Sum of electronic and thermal Enthalpies -1121.280427 Eh
Sum of electronic and thermal Free Energies -1121.343415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7433 -2.0865 0.2052 2.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3850 -124.7519 -107.2399 8.1072 -11.2588 5.0322

Report data Creative Commons License
This HTML file Creative Commons License