GENERAL INFO

Title: 000291818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181574
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: -876.901041943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6678 -4.7922 0.4343 4.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9835 -65.1961 -82.8119 5.8385 -0.3600 -1.4265

JOB |

Energies

Energy Value Units
SCF Done: -876.901010392 Eh
Zero-point correction 0.180303 Eh
Thermal correction to Energy 0.192170 Eh
Thermal correction to Enthalpy 0.193114 Eh
Thermal correction to Gibbs Free Energy 0.140858 Eh
Sum of electronic and zero-point Energies -876.720707 Eh
Sum of electronic and thermal Energies -876.708840 Eh
Sum of electronic and thermal Enthalpies -876.707896 Eh
Sum of electronic and thermal Free Energies -876.760153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7204 -4.8041 0.0106 4.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5485 -65.5530 -82.9527 7.2278 0.1786 -0.0179

Report data Creative Commons License
This HTML file Creative Commons License