GENERAL INFO

Title: 000111181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 3 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: -1218.47728120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3970 -3.9282 3.4572 5.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0912 -110.6580 -129.4860 -17.3785 8.9868 -4.7230

JOB |

Energies

Energy Value Units
SCF Done: -1218.47728564 Eh
Zero-point correction 0.237284 Eh
Thermal correction to Energy 0.255823 Eh
Thermal correction to Enthalpy 0.256767 Eh
Thermal correction to Gibbs Free Energy 0.189323 Eh
Sum of electronic and zero-point Energies -1218.240002 Eh
Sum of electronic and thermal Energies -1218.221463 Eh
Sum of electronic and thermal Enthalpies -1218.220519 Eh
Sum of electronic and thermal Free Energies -1218.287963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8611 -5.3302 1.1186 5.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5320 -104.7286 -128.9756 -20.8178 -0.6257 5.1741

Report data Creative Commons License
This HTML file Creative Commons License