GENERAL INFO

Title: 000181614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 1 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: -724.684258777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5353 1.0714 -1.2603 2.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9761 -59.3310 -59.2642 -2.7588 2.0134 0.8275

JOB |

Energies

Energy Value Units
SCF Done: -724.684274071 Eh
Zero-point correction 0.157486 Eh
Thermal correction to Energy 0.168253 Eh
Thermal correction to Enthalpy 0.169197 Eh
Thermal correction to Gibbs Free Energy 0.118371 Eh
Sum of electronic and zero-point Energies -724.526788 Eh
Sum of electronic and thermal Energies -724.516021 Eh
Sum of electronic and thermal Enthalpies -724.515077 Eh
Sum of electronic and thermal Free Energies -724.565903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6389 -1.0191 1.1700 2.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0570 -59.1533 -59.4648 3.2536 -1.0454 1.1636

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