GENERAL INFO

Title: 000194471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115425
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: -837.880308108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2960 -6.3539 -1.6122 6.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7898 -71.7419 -66.5731 -2.6052 5.1883 1.0425

JOB |

Energies

Energy Value Units
SCF Done: -837.880352047 Eh
Zero-point correction 0.169418 Eh
Thermal correction to Energy 0.180398 Eh
Thermal correction to Enthalpy 0.181342 Eh
Thermal correction to Gibbs Free Energy 0.132052 Eh
Sum of electronic and zero-point Energies -837.710934 Eh
Sum of electronic and thermal Energies -837.699954 Eh
Sum of electronic and thermal Enthalpies -837.699010 Eh
Sum of electronic and thermal Free Energies -837.748300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4818 6.3384 -1.3833 6.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5607 -70.6636 -67.3777 -0.3101 -5.7165 -1.1600

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