GENERAL INFO

Title: 000078536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 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: -953.242098272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0866 2.7687 0.0673 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2440 -82.1101 -87.4040 -6.6643 -0.1614 0.2747

JOB |

Energies

Energy Value Units
SCF Done: -953.242096017 Eh
Zero-point correction 0.205718 Eh
Thermal correction to Energy 0.220766 Eh
Thermal correction to Enthalpy 0.221711 Eh
Thermal correction to Gibbs Free Energy 0.163062 Eh
Sum of electronic and zero-point Energies -953.036378 Eh
Sum of electronic and thermal Energies -953.021330 Eh
Sum of electronic and thermal Enthalpies -953.020386 Eh
Sum of electronic and thermal Free Energies -953.079034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9990 -2.8021 0.0133 2.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4722 -82.4734 -87.4157 -7.2317 -0.0504 0.1516

Report data Creative Commons License
This HTML file Creative Commons License