GENERAL INFO

Title: SDA_O_H+2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486384
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C16H18N3OS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1257.23179513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9091 1.3471 1.8588 4.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6852 -130.9771 -113.9667 -7.5016 4.9132 -3.9084

JOB |

Energies

Energy Value Units
SCF Done: -1257.23179513 Eh
Zero-point correction 0.314554 Eh
Thermal correction to Energy 0.333810 Eh
Thermal correction to Enthalpy 0.334754 Eh
Thermal correction to Gibbs Free Energy 0.264058 Eh
Sum of electronic and zero-point Energies -1256.917241 Eh
Sum of electronic and thermal Energies -1256.897985 Eh
Sum of electronic and thermal Enthalpies -1256.897041 Eh
Sum of electronic and thermal Free Energies -1256.967737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9091 1.3471 1.8588 4.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6851 -130.9771 -113.9667 -7.5016 4.9132 -3.9084

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