GENERAL INFO

Title: 000125198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -839.058355794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6121 0.2180 0.0163 1.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8585 -63.1135 -73.5753 0.3685 -3.9728 -3.1387

JOB |

Energies

Energy Value Units
SCF Done: -839.058257011 Eh
Zero-point correction 0.189285 Eh
Thermal correction to Energy 0.202317 Eh
Thermal correction to Enthalpy 0.203261 Eh
Thermal correction to Gibbs Free Energy 0.148303 Eh
Sum of electronic and zero-point Energies -838.868972 Eh
Sum of electronic and thermal Energies -838.855940 Eh
Sum of electronic and thermal Enthalpies -838.854996 Eh
Sum of electronic and thermal Free Energies -838.909954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6021 0.2404 -0.1530 1.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5609 -63.9199 -72.8333 -1.9302 -2.8856 -4.2591

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