GENERAL INFO

Title: 000291085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NOS
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: -1029.08236443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0171 0.1003 -1.1616 1.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6983 -94.1200 -99.6209 -5.9574 4.5378 -3.6037

JOB |

Energies

Energy Value Units
SCF Done: -1029.08235549 Eh
Zero-point correction 0.204989 Eh
Thermal correction to Energy 0.218255 Eh
Thermal correction to Enthalpy 0.219199 Eh
Thermal correction to Gibbs Free Energy 0.162023 Eh
Sum of electronic and zero-point Energies -1028.877366 Eh
Sum of electronic and thermal Energies -1028.864100 Eh
Sum of electronic and thermal Enthalpies -1028.863156 Eh
Sum of electronic and thermal Free Energies -1028.920333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0591 0.7183 0.9168 1.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8285 -92.2691 -101.2868 7.4395 1.0988 -0.6917

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