GENERAL INFO

Title: 000213129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2OS
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: -1278.20755355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7247 7.1642 -1.1462 8.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7583 -136.1508 -135.7033 11.7154 1.7247 4.0921

JOB |

Energies

Energy Value Units
SCF Done: -1278.20759706 Eh
Zero-point correction 0.316743 Eh
Thermal correction to Energy 0.336864 Eh
Thermal correction to Enthalpy 0.337808 Eh
Thermal correction to Gibbs Free Energy 0.262703 Eh
Sum of electronic and zero-point Energies -1277.890854 Eh
Sum of electronic and thermal Energies -1277.870733 Eh
Sum of electronic and thermal Enthalpies -1277.869789 Eh
Sum of electronic and thermal Free Energies -1277.944894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5917 -7.3154 -0.3047 8.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9412 -137.4861 -134.6195 12.8678 1.0944 -1.5489

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