GENERAL INFO

Title: 000095810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 1 S 1
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: -801.963113587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0866 -0.1278 -1.4243 2.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6598 -65.5799 -70.9305 6.0458 5.2999 -6.9366

JOB |

Energies

Energy Value Units
SCF Done: -801.963094993 Eh
Zero-point correction 0.189347 Eh
Thermal correction to Energy 0.202147 Eh
Thermal correction to Enthalpy 0.203092 Eh
Thermal correction to Gibbs Free Energy 0.149387 Eh
Sum of electronic and zero-point Energies -801.773748 Eh
Sum of electronic and thermal Energies -801.760948 Eh
Sum of electronic and thermal Enthalpies -801.760003 Eh
Sum of electronic and thermal Free Energies -801.813708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1639 -0.0746 -1.3087 2.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1330 -65.1787 -70.8722 6.4410 5.5768 -6.5634

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