GENERAL INFO

Title: 000084815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -799.807641128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9160 0.8844 1.9426 2.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4384 -55.2948 -64.8655 -9.7418 -1.7053 -1.2715

JOB |

Energies

Energy Value Units
SCF Done: -799.807657775 Eh
Zero-point correction 0.160915 Eh
Thermal correction to Energy 0.172665 Eh
Thermal correction to Enthalpy 0.173609 Eh
Thermal correction to Gibbs Free Energy 0.121829 Eh
Sum of electronic and zero-point Energies -799.646742 Eh
Sum of electronic and thermal Energies -799.634992 Eh
Sum of electronic and thermal Enthalpies -799.634048 Eh
Sum of electronic and thermal Free Energies -799.685829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7577 0.7549 2.1372 2.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6727 -55.2878 -64.4644 -9.4640 -1.6353 0.0722

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