GENERAL INFO

Title: 000268646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NOS
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: -951.798338172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9077 -3.0529 -0.4521 3.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9467 -82.9407 -94.1256 3.1448 1.5587 -1.2107

JOB |

Energies

Energy Value Units
SCF Done: -951.798346011 Eh
Zero-point correction 0.171557 Eh
Thermal correction to Energy 0.183384 Eh
Thermal correction to Enthalpy 0.184328 Eh
Thermal correction to Gibbs Free Energy 0.131852 Eh
Sum of electronic and zero-point Energies -951.626789 Eh
Sum of electronic and thermal Energies -951.614962 Eh
Sum of electronic and thermal Enthalpies -951.614018 Eh
Sum of electronic and thermal Free Energies -951.666494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8301 -3.0933 -0.4967 3.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6101 -83.1495 -94.1785 4.4157 1.7984 -1.1024

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