GENERAL INFO

Title: 000250057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2OS
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: -1124.78488551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8376 0.6913 0.0610 1.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0300 -112.1717 -108.9313 -1.0569 -0.1699 -0.0926

JOB |

Energies

Energy Value Units
SCF Done: -1124.78490223 Eh
Zero-point correction 0.268872 Eh
Thermal correction to Energy 0.286808 Eh
Thermal correction to Enthalpy 0.287752 Eh
Thermal correction to Gibbs Free Energy 0.218643 Eh
Sum of electronic and zero-point Energies -1124.516030 Eh
Sum of electronic and thermal Energies -1124.498094 Eh
Sum of electronic and thermal Enthalpies -1124.497150 Eh
Sum of electronic and thermal Free Energies -1124.566260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8138 0.7173 0.0824 1.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2729 -112.0949 -108.9390 -1.6564 -0.1953 -0.1846

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