GENERAL INFO

Title: 000240903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2S
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: -1276.08392792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2531 -2.5819 -1.0336 5.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4443 -139.4222 -121.3106 -11.8765 3.5097 8.3950

JOB |

Energies

Energy Value Units
SCF Done: -1276.08389186 Eh
Zero-point correction 0.287653 Eh
Thermal correction to Energy 0.306694 Eh
Thermal correction to Enthalpy 0.307638 Eh
Thermal correction to Gibbs Free Energy 0.236886 Eh
Sum of electronic and zero-point Energies -1275.796239 Eh
Sum of electronic and thermal Energies -1275.777198 Eh
Sum of electronic and thermal Enthalpies -1275.776254 Eh
Sum of electronic and thermal Free Energies -1275.847006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4604 1.5236 -1.8992 5.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0280 -144.8206 -118.1197 -8.7045 1.0978 0.6731

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