GENERAL INFO

Title: 000268502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2S
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: -1007.99536135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2762 3.3628 -1.4229 5.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2431 -104.4571 -103.1754 -12.9936 -1.1584 4.7604

JOB |

Energies

Energy Value Units
SCF Done: -1007.99533278 Eh
Zero-point correction 0.191757 Eh
Thermal correction to Energy 0.205793 Eh
Thermal correction to Enthalpy 0.206737 Eh
Thermal correction to Gibbs Free Energy 0.150287 Eh
Sum of electronic and zero-point Energies -1007.803576 Eh
Sum of electronic and thermal Energies -1007.789540 Eh
Sum of electronic and thermal Enthalpies -1007.788596 Eh
Sum of electronic and thermal Free Energies -1007.845046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1913 3.3979 -1.5832 5.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2070 -106.3731 -103.5084 -14.4193 -0.7065 5.0266

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