GENERAL INFO

Title: 000095528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -723.480665262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9991 0.2790 -1.8508 4.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1181 -59.5325 -55.8894 8.3304 2.5213 0.1022

JOB |

Energies

Energy Value Units
SCF Done: -723.480672852 Eh
Zero-point correction 0.137805 Eh
Thermal correction to Energy 0.146204 Eh
Thermal correction to Enthalpy 0.147148 Eh
Thermal correction to Gibbs Free Energy 0.104600 Eh
Sum of electronic and zero-point Energies -723.342868 Eh
Sum of electronic and thermal Energies -723.334469 Eh
Sum of electronic and thermal Enthalpies -723.333525 Eh
Sum of electronic and thermal Free Energies -723.376073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9368 0.6055 1.9054 4.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7640 -58.1765 -55.9060 -9.4618 2.8609 0.4300

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