GENERAL INFO

Title: 000248025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2OS
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: -1121.26093352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8667 -5.0613 -0.6672 5.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5726 -108.6682 -113.5495 -8.6809 5.1335 3.1529

JOB |

Energies

Energy Value Units
SCF Done: -1121.26093571 Eh
Zero-point correction 0.205420 Eh
Thermal correction to Energy 0.220034 Eh
Thermal correction to Enthalpy 0.220978 Eh
Thermal correction to Gibbs Free Energy 0.160982 Eh
Sum of electronic and zero-point Energies -1121.055516 Eh
Sum of electronic and thermal Energies -1121.040902 Eh
Sum of electronic and thermal Enthalpies -1121.039958 Eh
Sum of electronic and thermal Free Energies -1121.099954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6312 -5.1012 0.9284 5.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2200 -110.0317 -114.1647 9.6317 2.5983 -3.2379

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