GENERAL INFO

Title: SDA_O_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486360
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C2H5N3OS
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: -716.347293302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5506 2.1623 -0.2944 2.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1710 -46.6322 -51.1001 0.3836 5.4347 5.2633

JOB |

Energies

Energy Value Units
SCF Done: -716.347293302 Eh
Zero-point correction 0.083547 Eh
Thermal correction to Energy 0.090528 Eh
Thermal correction to Enthalpy 0.091473 Eh
Thermal correction to Gibbs Free Energy 0.052602 Eh
Sum of electronic and zero-point Energies -716.263746 Eh
Sum of electronic and thermal Energies -716.256765 Eh
Sum of electronic and thermal Enthalpies -716.255821 Eh
Sum of electronic and thermal Free Energies -716.294691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5506 2.1623 -0.2944 2.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1710 -46.6322 -51.1001 0.3836 5.4347 5.2633

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