GENERAL INFO

Title: 000230794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2OS
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: -1198.57839682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9947 0.9136 2.3783 2.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6791 -102.7509 -122.1445 11.0497 10.6181 -0.2867

JOB |

Energies

Energy Value Units
SCF Done: -1198.57841795 Eh
Zero-point correction 0.239038 Eh
Thermal correction to Energy 0.255868 Eh
Thermal correction to Enthalpy 0.256813 Eh
Thermal correction to Gibbs Free Energy 0.191988 Eh
Sum of electronic and zero-point Energies -1198.339380 Eh
Sum of electronic and thermal Energies -1198.322550 Eh
Sum of electronic and thermal Enthalpies -1198.321605 Eh
Sum of electronic and thermal Free Energies -1198.386430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9935 -0.4402 2.5102 2.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1246 -104.3660 -122.1906 9.3698 -13.1327 -2.8438

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