GENERAL INFO

Title: 000288033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184448
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: -761.285042910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4638 0.8141 0.0000 1.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8323 -62.4415 -69.3547 -8.0180 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -761.285051901 Eh
Zero-point correction 0.126927 Eh
Thermal correction to Energy 0.135424 Eh
Thermal correction to Enthalpy 0.136369 Eh
Thermal correction to Gibbs Free Energy 0.092007 Eh
Sum of electronic and zero-point Energies -761.158125 Eh
Sum of electronic and thermal Energies -761.149628 Eh
Sum of electronic and thermal Enthalpies -761.148683 Eh
Sum of electronic and thermal Free Energies -761.193045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5235 -0.6966 0.0000 1.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6806 -61.4264 -69.3542 8.6209 0.0001 0.0001

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