GENERAL INFO

Title: 000093836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -991.279932945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0418 0.4618 -0.3426 2.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1482 -79.0036 -97.0999 0.4018 -3.1654 -0.1970

JOB |

Energies

Energy Value Units
SCF Done: -991.279887542 Eh
Zero-point correction 0.213168 Eh
Thermal correction to Energy 0.227942 Eh
Thermal correction to Enthalpy 0.228887 Eh
Thermal correction to Gibbs Free Energy 0.167214 Eh
Sum of electronic and zero-point Energies -991.066719 Eh
Sum of electronic and thermal Energies -991.051945 Eh
Sum of electronic and thermal Enthalpies -991.051001 Eh
Sum of electronic and thermal Free Energies -991.112673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0175 0.4625 -0.4645 2.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7809 -79.2606 -96.4466 0.3922 -3.7436 -3.0099

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