GENERAL INFO

Title: 000195841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 3 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: -1158.42711595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1459 5.8686 -3.0756 7.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2594 -102.6970 -117.6622 0.8539 -17.5434 -0.9405

JOB |

Energies

Energy Value Units
SCF Done: -1158.42709963 Eh
Zero-point correction 0.214634 Eh
Thermal correction to Energy 0.231573 Eh
Thermal correction to Enthalpy 0.232517 Eh
Thermal correction to Gibbs Free Energy 0.169091 Eh
Sum of electronic and zero-point Energies -1158.212466 Eh
Sum of electronic and thermal Energies -1158.195527 Eh
Sum of electronic and thermal Enthalpies -1158.194583 Eh
Sum of electronic and thermal Free Energies -1158.258008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3154 5.6897 -3.1772 7.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9862 -102.8219 -116.8561 -1.4430 -17.0333 -1.7317

Report data Creative Commons License
This HTML file Creative Commons License