GENERAL INFO

Title: 000259623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NOS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -800.719936789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6922 0.4977 0.3243 0.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9288 -65.2878 -72.0755 -5.1946 -4.6786 -3.3780

JOB |

Energies

Energy Value Units
SCF Done: -800.719943484 Eh
Zero-point correction 0.167560 Eh
Thermal correction to Energy 0.178618 Eh
Thermal correction to Enthalpy 0.179562 Eh
Thermal correction to Gibbs Free Energy 0.128257 Eh
Sum of electronic and zero-point Energies -800.552383 Eh
Sum of electronic and thermal Energies -800.541326 Eh
Sum of electronic and thermal Enthalpies -800.540381 Eh
Sum of electronic and thermal Free Energies -800.591686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7576 0.3754 -0.3424 0.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6585 -70.2428 -64.3405 -7.8237 1.9861 -0.8865

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