GENERAL INFO

Title: 000289925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5NOS
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: -835.221702528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2851 -1.4888 -0.0010 3.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6427 -68.8872 -72.6688 -12.1927 0.0035 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -835.221707843 Eh
Zero-point correction 0.108801 Eh
Thermal correction to Energy 0.117474 Eh
Thermal correction to Enthalpy 0.118419 Eh
Thermal correction to Gibbs Free Energy 0.074568 Eh
Sum of electronic and zero-point Energies -835.112907 Eh
Sum of electronic and thermal Energies -835.104233 Eh
Sum of electronic and thermal Enthalpies -835.103289 Eh
Sum of electronic and thermal Free Energies -835.147140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3224 1.4036 0.0010 3.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2704 -69.0464 -72.6688 13.0139 -0.0033 0.0024

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