GENERAL INFO

Title: 000251365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NS
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: -952.760069708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5120 2.3235 -0.0306 2.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9676 -83.2438 -101.0034 -1.2512 -0.3656 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -952.760083665 Eh
Zero-point correction 0.179135 Eh
Thermal correction to Energy 0.190464 Eh
Thermal correction to Enthalpy 0.191408 Eh
Thermal correction to Gibbs Free Energy 0.140945 Eh
Sum of electronic and zero-point Energies -952.580948 Eh
Sum of electronic and thermal Energies -952.569620 Eh
Sum of electronic and thermal Enthalpies -952.568676 Eh
Sum of electronic and thermal Free Energies -952.619139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6332 2.2936 0.0023 2.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8251 -82.4963 -101.0076 1.1598 0.0003 -0.0010

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