GENERAL INFO

Title: 000268625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO2S
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: -949.567293431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3750 -0.5143 -0.0005 5.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8951 -75.5449 -84.3849 -9.2257 -0.0032 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -949.567302562 Eh
Zero-point correction 0.140827 Eh
Thermal correction to Energy 0.151860 Eh
Thermal correction to Enthalpy 0.152805 Eh
Thermal correction to Gibbs Free Energy 0.103373 Eh
Sum of electronic and zero-point Energies -949.426476 Eh
Sum of electronic and thermal Energies -949.415442 Eh
Sum of electronic and thermal Enthalpies -949.414498 Eh
Sum of electronic and thermal Free Energies -949.463930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3998 -0.0476 -0.0005 5.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8068 -74.0891 -84.3852 -7.9506 -0.0027 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License