GENERAL INFO

Title: 000278901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NS
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: -761.286157691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9220 -0.8513 -0.0003 2.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3822 -55.3975 -69.3705 -2.8396 0.0003 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -761.286170402 Eh
Zero-point correction 0.127239 Eh
Thermal correction to Energy 0.135497 Eh
Thermal correction to Enthalpy 0.136442 Eh
Thermal correction to Gibbs Free Energy 0.093994 Eh
Sum of electronic and zero-point Energies -761.158931 Eh
Sum of electronic and thermal Energies -761.150673 Eh
Sum of electronic and thermal Enthalpies -761.149729 Eh
Sum of electronic and thermal Free Energies -761.192177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6958 -1.2419 0.0003 2.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8723 -54.7281 -69.3703 -0.2102 0.0006 -0.0004

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