GENERAL INFO

Title: 000271086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NOS
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: -836.463092565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8720 -0.1593 -1.3288 5.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5172 -60.7541 -74.4199 1.9384 3.4710 0.5007

JOB |

Energies

Energy Value Units
SCF Done: -836.463109028 Eh
Zero-point correction 0.133476 Eh
Thermal correction to Energy 0.142351 Eh
Thermal correction to Enthalpy 0.143295 Eh
Thermal correction to Gibbs Free Energy 0.099162 Eh
Sum of electronic and zero-point Energies -836.329633 Eh
Sum of electronic and thermal Energies -836.320758 Eh
Sum of electronic and thermal Enthalpies -836.319814 Eh
Sum of electronic and thermal Free Energies -836.363947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9002 -0.5144 1.1182 5.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9231 -61.3366 -73.9730 -4.0654 2.6074 -0.5473

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