GENERAL INFO

Title: 000213652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12NS
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -840.163014005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5623 -1.9860 -0.2750 4.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9743 -66.0295 -70.8659 -1.8733 -0.6326 -7.2411

JOB |

Energies

Energy Value Units
SCF Done: -840.163030362 Eh
Zero-point correction 0.197602 Eh
Thermal correction to Energy 0.208597 Eh
Thermal correction to Enthalpy 0.209541 Eh
Thermal correction to Gibbs Free Energy 0.160496 Eh
Sum of electronic and zero-point Energies -839.965428 Eh
Sum of electronic and thermal Energies -839.954433 Eh
Sum of electronic and thermal Enthalpies -839.953489 Eh
Sum of electronic and thermal Free Energies -840.002534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2491 2.6595 0.6972 4.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1735 -60.5107 -75.5843 3.1553 0.8594 -3.0147

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