GENERAL INFO

Title: 000133684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1044.18546729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7838 0.2350 1.8565 2.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1555 -93.9632 -94.4810 -5.5167 -1.8806 -0.9029

JOB |

Energies

Energy Value Units
SCF Done: -1044.18546339 Eh
Zero-point correction 0.185896 Eh
Thermal correction to Energy 0.199755 Eh
Thermal correction to Enthalpy 0.200699 Eh
Thermal correction to Gibbs Free Energy 0.143404 Eh
Sum of electronic and zero-point Energies -1043.999567 Eh
Sum of electronic and thermal Energies -1043.985708 Eh
Sum of electronic and thermal Enthalpies -1043.984764 Eh
Sum of electronic and thermal Free Energies -1044.042060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7978 -0.3516 1.8320 2.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1049 -94.0812 -94.5007 -5.7979 1.4491 1.1209

Report data Creative Commons License
This HTML file Creative Commons License