GENERAL INFO

Title: 000265899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NS
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: -724.420627506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1143 0.0750 -0.5503 2.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1956 -59.8177 -60.6568 -4.9298 1.6031 3.0236

JOB |

Energies

Energy Value Units
SCF Done: -724.420569529 Eh
Zero-point correction 0.142836 Eh
Thermal correction to Energy 0.152143 Eh
Thermal correction to Enthalpy 0.153087 Eh
Thermal correction to Gibbs Free Energy 0.105827 Eh
Sum of electronic and zero-point Energies -724.277733 Eh
Sum of electronic and thermal Energies -724.268426 Eh
Sum of electronic and thermal Enthalpies -724.267482 Eh
Sum of electronic and thermal Free Energies -724.314742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1359 -0.2638 -0.3856 2.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1768 -57.0303 -62.6676 -3.4438 -3.4501 -2.1941

Report data Creative Commons License
This HTML file Creative Commons License