GENERAL INFO

Title: 000040150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -762.710678938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2172 1.9131 1.9147 2.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1892 -69.5492 -61.3521 6.8825 -1.3312 3.5472

JOB |

Energies

Energy Value Units
SCF Done: -762.710713259 Eh
Zero-point correction 0.163958 Eh
Thermal correction to Energy 0.174150 Eh
Thermal correction to Enthalpy 0.175095 Eh
Thermal correction to Gibbs Free Energy 0.128920 Eh
Sum of electronic and zero-point Energies -762.546755 Eh
Sum of electronic and thermal Energies -762.536563 Eh
Sum of electronic and thermal Enthalpies -762.535619 Eh
Sum of electronic and thermal Free Energies -762.581794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0674 -1.9525 1.9638 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9547 -70.9070 -60.6925 6.6813 1.2959 -3.2426

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