GENERAL INFO

Title: 000075815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 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: -839.786368227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6013 3.1127 1.5839 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0919 -74.5505 -81.3686 11.2590 4.2640 -1.4197

JOB |

Energies

Energy Value Units
SCF Done: -839.786365477 Eh
Zero-point correction 0.183231 Eh
Thermal correction to Energy 0.194436 Eh
Thermal correction to Enthalpy 0.195380 Eh
Thermal correction to Gibbs Free Energy 0.141993 Eh
Sum of electronic and zero-point Energies -839.603134 Eh
Sum of electronic and thermal Energies -839.591929 Eh
Sum of electronic and thermal Enthalpies -839.590985 Eh
Sum of electronic and thermal Free Energies -839.644372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0657 2.9964 0.7656 4.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4053 -71.3997 -80.2573 7.3394 1.3391 -2.3975

Report data Creative Commons License
This HTML file Creative Commons License