GENERAL INFO

Title: 000294458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2OS
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: -1122.37907210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8963 3.6748 1.2193 4.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2336 -95.0137 -116.1318 -11.9535 -0.5109 4.4807

JOB |

Energies

Energy Value Units
SCF Done: -1122.37902587 Eh
Zero-point correction 0.228091 Eh
Thermal correction to Energy 0.242717 Eh
Thermal correction to Enthalpy 0.243662 Eh
Thermal correction to Gibbs Free Energy 0.185992 Eh
Sum of electronic and zero-point Energies -1122.150935 Eh
Sum of electronic and thermal Energies -1122.136308 Eh
Sum of electronic and thermal Enthalpies -1122.135364 Eh
Sum of electronic and thermal Free Energies -1122.193034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2924 -2.4295 1.3584 4.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7818 -91.2000 -115.9255 4.3545 -1.3012 -5.0838

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