GENERAL INFO

Title: 000278902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174699
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: -761.287109395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4832 -0.6440 -0.0004 2.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7595 -57.7547 -69.3648 2.0602 -0.0006 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -761.287148552 Eh
Zero-point correction 0.127147 Eh
Thermal correction to Energy 0.135477 Eh
Thermal correction to Enthalpy 0.136421 Eh
Thermal correction to Gibbs Free Energy 0.093681 Eh
Sum of electronic and zero-point Energies -761.160002 Eh
Sum of electronic and thermal Energies -761.151672 Eh
Sum of electronic and thermal Enthalpies -761.150727 Eh
Sum of electronic and thermal Free Energies -761.193467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3282 -1.0772 0.0004 2.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1397 -56.7887 -69.3654 -1.1474 -0.0008 0.0009

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