GENERAL INFO

Title: 000265098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NS
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: -762.449233472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8425 -0.2222 -0.5351 1.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4921 -66.1770 -67.7984 -2.1941 2.2094 0.4757

JOB |

Energies

Energy Value Units
SCF Done: -762.449238460 Eh
Zero-point correction 0.147772 Eh
Thermal correction to Energy 0.157656 Eh
Thermal correction to Enthalpy 0.158600 Eh
Thermal correction to Gibbs Free Energy 0.110731 Eh
Sum of electronic and zero-point Energies -762.301466 Eh
Sum of electronic and thermal Energies -762.291583 Eh
Sum of electronic and thermal Enthalpies -762.290639 Eh
Sum of electronic and thermal Free Energies -762.338507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8729 0.3826 0.2767 1.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5201 -65.9350 -68.1070 1.0068 -2.3797 -0.2392

Report data Creative Commons License
This HTML file Creative Commons License