GENERAL INFO

Title: SDA_NH_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486423
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C2H6N4S
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: -696.527631533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1950 0.9553 0.8897 3.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8159 -48.3011 -51.7848 4.0173 1.9649 4.2980

JOB |

Energies

Energy Value Units
SCF Done: -696.527631533 Eh
Zero-point correction 0.096428 Eh
Thermal correction to Energy 0.103639 Eh
Thermal correction to Enthalpy 0.104584 Eh
Thermal correction to Gibbs Free Energy 0.065391 Eh
Sum of electronic and zero-point Energies -696.431204 Eh
Sum of electronic and thermal Energies -696.423992 Eh
Sum of electronic and thermal Enthalpies -696.423048 Eh
Sum of electronic and thermal Free Energies -696.462240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1950 0.9553 0.8897 3.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8159 -48.3011 -51.7848 4.0173 1.9649 4.2980

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