GENERAL INFO

Title: 000085822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54020
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: -837.865937932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2348 1.8030 -1.8261 2.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5161 -69.5948 -66.2191 -2.3745 -6.4458 2.7324

JOB |

Energies

Energy Value Units
SCF Done: -837.865921730 Eh
Zero-point correction 0.168592 Eh
Thermal correction to Energy 0.179513 Eh
Thermal correction to Enthalpy 0.180458 Eh
Thermal correction to Gibbs Free Energy 0.132210 Eh
Sum of electronic and zero-point Energies -837.697329 Eh
Sum of electronic and thermal Energies -837.686408 Eh
Sum of electronic and thermal Enthalpies -837.685464 Eh
Sum of electronic and thermal Free Energies -837.733712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5295 1.7435 2.1883 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8355 -66.9371 -67.9991 4.5015 -4.6356 -2.9141

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