GENERAL INFO

Title: 000077956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -1066.04490666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1838 -0.3611 -6.0263 6.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6021 -88.9332 -115.1536 4.7351 -0.8819 5.1371

JOB |

Energies

Energy Value Units
SCF Done: -1066.04492151 Eh
Zero-point correction 0.201947 Eh
Thermal correction to Energy 0.216298 Eh
Thermal correction to Enthalpy 0.217242 Eh
Thermal correction to Gibbs Free Energy 0.159526 Eh
Sum of electronic and zero-point Energies -1065.842974 Eh
Sum of electronic and thermal Energies -1065.828623 Eh
Sum of electronic and thermal Enthalpies -1065.827679 Eh
Sum of electronic and thermal Free Energies -1065.885396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1295 1.2024 -5.9174 6.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3368 -88.3657 -114.5046 4.4348 1.5720 -1.3507

Report data Creative Commons License
This HTML file Creative Commons License