GENERAL INFO

Title: 000268503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164371
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: -1007.99570649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5842 2.5928 -1.4638 6.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8806 -99.9257 -102.7743 -7.6229 1.3752 5.6464

JOB |

Energies

Energy Value Units
SCF Done: -1007.99571995 Eh
Zero-point correction 0.192172 Eh
Thermal correction to Energy 0.206754 Eh
Thermal correction to Enthalpy 0.207698 Eh
Thermal correction to Gibbs Free Energy 0.150340 Eh
Sum of electronic and zero-point Energies -1007.803548 Eh
Sum of electronic and thermal Energies -1007.788966 Eh
Sum of electronic and thermal Enthalpies -1007.788022 Eh
Sum of electronic and thermal Free Energies -1007.845380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8044 -1.9687 -1.5763 6.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7290 -98.9539 -103.0899 -7.6504 -2.2943 -5.5582

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