GENERAL INFO

Title: 000132117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 1 O 4 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1217.15400306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8323 -6.3850 -1.9310 11.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9658 -139.0610 -125.0865 -2.9479 -8.8062 3.7197

JOB |

Energies

Energy Value Units
SCF Done: -1217.15395152 Eh
Zero-point correction 0.218232 Eh
Thermal correction to Energy 0.235516 Eh
Thermal correction to Enthalpy 0.236460 Eh
Thermal correction to Gibbs Free Energy 0.172884 Eh
Sum of electronic and zero-point Energies -1216.935719 Eh
Sum of electronic and thermal Energies -1216.918436 Eh
Sum of electronic and thermal Enthalpies -1216.917492 Eh
Sum of electronic and thermal Free Energies -1216.981067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2764 3.9470 -2.8358 9.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5746 -137.1941 -128.0144 -0.7626 8.6231 -6.6012

Report data Creative Commons License
This HTML file Creative Commons License