GENERAL INFO

Title: 000294418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NOS
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: -876.895456066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1053 3.9521 -0.8760 4.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9058 -75.5596 -81.0695 8.8039 -6.2088 -0.8400

JOB |

Energies

Energy Value Units
SCF Done: -876.895433092 Eh
Zero-point correction 0.178472 Eh
Thermal correction to Energy 0.190252 Eh
Thermal correction to Enthalpy 0.191196 Eh
Thermal correction to Gibbs Free Energy 0.138933 Eh
Sum of electronic and zero-point Energies -876.716961 Eh
Sum of electronic and thermal Energies -876.705181 Eh
Sum of electronic and thermal Enthalpies -876.704237 Eh
Sum of electronic and thermal Free Energies -876.756501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9624 -3.9316 -1.2294 4.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8733 -76.9964 -80.0864 6.4399 6.5850 1.5988

Report data Creative Commons License
This HTML file Creative Commons License