GENERAL INFO

Title: 000298484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NS
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: -761.296650043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3885 2.7269 0.0643 3.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8456 -53.2593 -72.4845 0.1672 0.2329 0.3825

JOB |

Energies

Energy Value Units
SCF Done: -761.296625475 Eh
Zero-point correction 0.128319 Eh
Thermal correction to Energy 0.136640 Eh
Thermal correction to Enthalpy 0.137584 Eh
Thermal correction to Gibbs Free Energy 0.095425 Eh
Sum of electronic and zero-point Energies -761.168307 Eh
Sum of electronic and thermal Energies -761.159985 Eh
Sum of electronic and thermal Enthalpies -761.159041 Eh
Sum of electronic and thermal Free Energies -761.201201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9715 -2.3416 0.0071 3.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6293 -53.4141 -72.4943 -1.5552 0.0287 -0.0123

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