GENERAL INFO

Title: C_p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215628
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: -567.643797839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9544 1.0373 -0.0001 2.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0510 -31.2316 -30.0808 1.8093 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -567.643797839 Eh
Zero-point correction 0.045254 Eh
Thermal correction to Energy 0.050364 Eh
Thermal correction to Enthalpy 0.051308 Eh
Thermal correction to Gibbs Free Energy 0.016908 Eh
Sum of electronic and zero-point Energies -567.598544 Eh
Sum of electronic and thermal Energies -567.593434 Eh
Sum of electronic and thermal Enthalpies -567.592490 Eh
Sum of electronic and thermal Free Energies -567.626890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9544 1.0373 -0.0001 2.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0510 -31.2316 -30.0808 1.8093 -0.0001 -0.0001

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