GENERAL INFO

Title: 000125774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 2 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: -837.834988060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1280 -0.5337 -0.2616 2.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8556 -61.4007 -70.4855 -2.9028 -7.4283 -1.8923

JOB |

Energies

Energy Value Units
SCF Done: -837.834997258 Eh
Zero-point correction 0.165618 Eh
Thermal correction to Energy 0.178248 Eh
Thermal correction to Enthalpy 0.179192 Eh
Thermal correction to Gibbs Free Energy 0.124393 Eh
Sum of electronic and zero-point Energies -837.669379 Eh
Sum of electronic and thermal Energies -837.656749 Eh
Sum of electronic and thermal Enthalpies -837.655805 Eh
Sum of electronic and thermal Free Energies -837.710604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1220 0.3852 -0.4801 2.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4713 -61.2834 -70.3556 -0.2054 7.8952 -1.4193

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