GENERAL INFO

Title: 000141583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -799.559971834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2174 3.2086 1.1904 3.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3291 -69.1612 -67.7922 5.2623 3.1111 0.2669

JOB |

Energies

Energy Value Units
SCF Done: -799.559987647 Eh
Zero-point correction 0.146507 Eh
Thermal correction to Energy 0.156996 Eh
Thermal correction to Enthalpy 0.157940 Eh
Thermal correction to Gibbs Free Energy 0.109419 Eh
Sum of electronic and zero-point Energies -799.413480 Eh
Sum of electronic and thermal Energies -799.402992 Eh
Sum of electronic and thermal Enthalpies -799.402048 Eh
Sum of electronic and thermal Free Energies -799.450569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2746 -3.2687 0.9999 3.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6282 -69.4761 -68.9703 -6.5842 0.4115 1.7284

Report data Creative Commons License
This HTML file Creative Commons License