GENERAL INFO

Title: F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215624
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula: CH3NOS2
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: -965.701700964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4587 -0.7224 -0.9837 1.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7592 -44.5422 -43.3945 2.4327 1.4872 0.8450

JOB |

Energies

Energy Value Units
SCF Done: -965.701700964 Eh
Zero-point correction 0.047147 Eh
Thermal correction to Energy 0.053842 Eh
Thermal correction to Enthalpy 0.054786 Eh
Thermal correction to Gibbs Free Energy 0.015893 Eh
Sum of electronic and zero-point Energies -965.654554 Eh
Sum of electronic and thermal Energies -965.647859 Eh
Sum of electronic and thermal Enthalpies -965.646915 Eh
Sum of electronic and thermal Free Energies -965.685808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4587 -0.7224 -0.9837 1.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7592 -44.5422 -43.3945 2.4327 1.4872 0.8450

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