GENERAL INFO

Title: 000095098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61251
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: -762.732726982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5091 0.4047 -0.5869 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6087 -67.1837 -62.5096 -8.5360 -0.9757 -2.4445

JOB |

Energies

Energy Value Units
SCF Done: -762.732735194 Eh
Zero-point correction 0.165133 Eh
Thermal correction to Energy 0.174918 Eh
Thermal correction to Enthalpy 0.175862 Eh
Thermal correction to Gibbs Free Energy 0.130565 Eh
Sum of electronic and zero-point Energies -762.567602 Eh
Sum of electronic and thermal Energies -762.557818 Eh
Sum of electronic and thermal Enthalpies -762.556873 Eh
Sum of electronic and thermal Free Energies -762.602171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4670 -0.1550 0.8832 3.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1662 -66.6976 -62.0478 9.9760 0.4928 -1.0797

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