GENERAL INFO

Title: 000286319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NOS
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: -801.973305268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3339 1.7964 0.9479 2.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3493 -70.3114 -71.3407 -12.6716 -7.4805 0.1675

JOB |

Energies

Energy Value Units
SCF Done: -801.973234037 Eh
Zero-point correction 0.189001 Eh
Thermal correction to Energy 0.201904 Eh
Thermal correction to Enthalpy 0.202848 Eh
Thermal correction to Gibbs Free Energy 0.149346 Eh
Sum of electronic and zero-point Energies -801.784233 Eh
Sum of electronic and thermal Energies -801.771331 Eh
Sum of electronic and thermal Enthalpies -801.770386 Eh
Sum of electronic and thermal Free Energies -801.823888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2583 -2.0774 0.0662 2.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6402 -71.8419 -71.2557 14.3659 -0.1810 -0.0367

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