GENERAL INFO

Title: 000002111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412
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: -839.062094475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4329 -0.1442 0.0199 1.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9483 -63.8917 -70.7510 -6.5462 6.6250 5.7562

JOB |

Energies

Energy Value Units
SCF Done: -839.062091335 Eh
Zero-point correction 0.188162 Eh
Thermal correction to Energy 0.201408 Eh
Thermal correction to Enthalpy 0.202352 Eh
Thermal correction to Gibbs Free Energy 0.147561 Eh
Sum of electronic and zero-point Energies -838.873929 Eh
Sum of electronic and thermal Energies -838.860683 Eh
Sum of electronic and thermal Enthalpies -838.859739 Eh
Sum of electronic and thermal Free Energies -838.914530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4330 -0.1381 -0.0474 1.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2952 -64.1130 -70.3450 6.7091 6.4908 -5.7438

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