GENERAL INFO

Title: 000289662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2OS
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: -1085.60106099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5802 1.1046 -0.5317 2.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5172 -117.4428 -108.9370 -4.5413 1.6345 -0.8310

JOB |

Energies

Energy Value Units
SCF Done: -1085.60102713 Eh
Zero-point correction 0.242804 Eh
Thermal correction to Energy 0.258197 Eh
Thermal correction to Enthalpy 0.259141 Eh
Thermal correction to Gibbs Free Energy 0.200493 Eh
Sum of electronic and zero-point Energies -1085.358223 Eh
Sum of electronic and thermal Energies -1085.342830 Eh
Sum of electronic and thermal Enthalpies -1085.341886 Eh
Sum of electronic and thermal Free Energies -1085.400534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5623 1.1743 0.4290 2.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1831 -117.1531 -109.1552 4.4034 1.2651 1.6451

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