GENERAL INFO

Title: 000082413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -950.646613892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4783 -3.1911 -0.0489 6.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9523 -98.2325 -81.8780 14.2958 0.2037 -0.2486

JOB |

Energies

Energy Value Units
SCF Done: -950.646595324 Eh
Zero-point correction 0.159669 Eh
Thermal correction to Energy 0.172932 Eh
Thermal correction to Enthalpy 0.173876 Eh
Thermal correction to Gibbs Free Energy 0.115841 Eh
Sum of electronic and zero-point Energies -950.486926 Eh
Sum of electronic and thermal Energies -950.473664 Eh
Sum of electronic and thermal Enthalpies -950.472720 Eh
Sum of electronic and thermal Free Energies -950.530755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6029 -2.9668 -0.0438 6.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9852 -98.6094 -81.8756 14.8592 0.1261 -0.1657

Report data Creative Commons License
This HTML file Creative Commons License