GENERAL INFO

Title: 000145513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -875.910795285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2684 -2.9658 2.6974 5.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4428 -74.2631 -75.4235 6.5090 -1.3699 4.6999

JOB |

Energies

Energy Value Units
SCF Done: -875.910806496 Eh
Zero-point correction 0.171240 Eh
Thermal correction to Energy 0.183201 Eh
Thermal correction to Enthalpy 0.184145 Eh
Thermal correction to Gibbs Free Energy 0.132033 Eh
Sum of electronic and zero-point Energies -875.739567 Eh
Sum of electronic and thermal Energies -875.727605 Eh
Sum of electronic and thermal Enthalpies -875.726661 Eh
Sum of electronic and thermal Free Energies -875.778773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1193 2.5761 -1.2036 5.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2751 -73.2511 -73.2667 -6.5655 0.0870 2.9668

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