GENERAL INFO

Title: 000220327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5NOS
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: -797.138738000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5729 -1.5977 -1.6762 5.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0362 -56.0624 -70.8049 7.2410 -9.2755 -1.4457

JOB |

Energies

Energy Value Units
SCF Done: -797.138736706 Eh
Zero-point correction 0.101078 Eh
Thermal correction to Energy 0.110344 Eh
Thermal correction to Enthalpy 0.111288 Eh
Thermal correction to Gibbs Free Energy 0.065233 Eh
Sum of electronic and zero-point Energies -797.037658 Eh
Sum of electronic and thermal Energies -797.028393 Eh
Sum of electronic and thermal Enthalpies -797.027448 Eh
Sum of electronic and thermal Free Energies -797.073504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4619 -1.3921 -2.1049 5.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0598 -56.1416 -72.5710 8.4599 -8.8763 0.3014

Report data Creative Commons License
This HTML file Creative Commons License