GENERAL INFO

Title: 000290352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2OS
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: -1200.92115239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6561 -0.2070 0.3612 1.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9456 -123.6552 -117.7107 -3.8573 7.4859 2.7092

JOB |

Energies

Energy Value Units
SCF Done: -1200.92111491 Eh
Zero-point correction 0.283489 Eh
Thermal correction to Energy 0.301280 Eh
Thermal correction to Enthalpy 0.302224 Eh
Thermal correction to Gibbs Free Energy 0.235520 Eh
Sum of electronic and zero-point Energies -1200.637626 Eh
Sum of electronic and thermal Energies -1200.619835 Eh
Sum of electronic and thermal Enthalpies -1200.618891 Eh
Sum of electronic and thermal Free Energies -1200.685594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6655 0.1142 0.3660 1.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0192 -121.9160 -117.2618 -5.7876 6.8246 0.1435

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