GENERAL INFO

Title: 000265100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166893
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: -762.450709583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5988 0.3195 -0.0114 1.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1659 -62.4678 -71.7197 1.7082 0.1810 -0.5423

JOB |

Energies

Energy Value Units
SCF Done: -762.450703487 Eh
Zero-point correction 0.147203 Eh
Thermal correction to Energy 0.157321 Eh
Thermal correction to Enthalpy 0.158265 Eh
Thermal correction to Gibbs Free Energy 0.110633 Eh
Sum of electronic and zero-point Energies -762.303500 Eh
Sum of electronic and thermal Energies -762.293383 Eh
Sum of electronic and thermal Enthalpies -762.292439 Eh
Sum of electronic and thermal Free Energies -762.340070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5876 0.3714 0.0028 1.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3972 -62.4079 -71.7492 -0.9463 -0.0012 -0.0127

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