GENERAL INFO

Title: 000221762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NOS
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: -875.672010625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6810 3.0766 -0.0003 3.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4838 -78.0595 -80.8311 -4.6741 0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -875.672003128 Eh
Zero-point correction 0.158940 Eh
Thermal correction to Energy 0.169911 Eh
Thermal correction to Enthalpy 0.170855 Eh
Thermal correction to Gibbs Free Energy 0.120833 Eh
Sum of electronic and zero-point Energies -875.513063 Eh
Sum of electronic and thermal Energies -875.502092 Eh
Sum of electronic and thermal Enthalpies -875.501148 Eh
Sum of electronic and thermal Free Energies -875.551170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6148 3.0905 0.0003 3.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2065 -77.5127 -80.8311 3.8349 0.0006 -0.0002

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