GENERAL INFO

Title: C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215627
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula: CH3NOS
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -567.641502493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2038 0.5394 -0.0000 2.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0784 -31.4573 -30.1020 -1.1512 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -567.641502493 Eh
Zero-point correction 0.045539 Eh
Thermal correction to Energy 0.050622 Eh
Thermal correction to Enthalpy 0.051567 Eh
Thermal correction to Gibbs Free Energy 0.017473 Eh
Sum of electronic and zero-point Energies -567.595963 Eh
Sum of electronic and thermal Energies -567.590880 Eh
Sum of electronic and thermal Enthalpies -567.589936 Eh
Sum of electronic and thermal Free Energies -567.624029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2038 0.5394 -0.0000 2.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0784 -31.4573 -30.1020 -1.1512 0.0000 -0.0000

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