GENERAL INFO

Title: 000290787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NS2
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: -1273.43320242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2973 1.2477 0.0002 1.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8254 -89.4065 -101.6780 -0.9669 -0.0003 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1273.43322771 Eh
Zero-point correction 0.146337 Eh
Thermal correction to Energy 0.157461 Eh
Thermal correction to Enthalpy 0.158405 Eh
Thermal correction to Gibbs Free Energy 0.108108 Eh
Sum of electronic and zero-point Energies -1273.286891 Eh
Sum of electronic and thermal Energies -1273.275767 Eh
Sum of electronic and thermal Enthalpies -1273.274823 Eh
Sum of electronic and thermal Free Energies -1273.325120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2197 1.2635 0.0002 1.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1117 -89.3117 -101.6784 -1.8919 -0.0002 0.0023

Report data Creative Commons License
This HTML file Creative Commons License