GENERAL INFO

Title: 000294411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NOS
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: -916.145333527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3996 1.9924 3.2074 4.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3115 -83.6198 -87.6554 1.5833 -6.2930 4.0648

JOB |

Energies

Energy Value Units
SCF Done: -916.145298771 Eh
Zero-point correction 0.206975 Eh
Thermal correction to Energy 0.220662 Eh
Thermal correction to Enthalpy 0.221606 Eh
Thermal correction to Gibbs Free Energy 0.165011 Eh
Sum of electronic and zero-point Energies -915.938324 Eh
Sum of electronic and thermal Energies -915.924637 Eh
Sum of electronic and thermal Enthalpies -915.923692 Eh
Sum of electronic and thermal Free Energies -915.980288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3375 -1.0830 3.6407 4.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8184 -85.9617 -84.6616 3.9713 4.3429 -3.5771

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