GENERAL INFO

Title: SDA_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486382
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C16H17N3OS
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1256.79263037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 5.1099 -0.6730 5.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4161 -145.8981 -127.0556 -1.3273 3.9801 -0.2447

JOB |

Energies

Energy Value Units
SCF Done: -1256.79263037 Eh
Zero-point correction 0.302247 Eh
Thermal correction to Energy 0.321174 Eh
Thermal correction to Enthalpy 0.322118 Eh
Thermal correction to Gibbs Free Energy 0.252764 Eh
Sum of electronic and zero-point Energies -1256.490384 Eh
Sum of electronic and thermal Energies -1256.471457 Eh
Sum of electronic and thermal Enthalpies -1256.470513 Eh
Sum of electronic and thermal Free Energies -1256.539866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 5.1099 -0.6729 5.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4161 -145.8981 -127.0556 -1.3272 3.9801 -0.2447

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