GENERAL INFO

Title: 000148015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1271.50363372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -7.0348 0.0015 7.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5359 -142.9492 -107.3687 -0.0641 3.1841 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1271.50363154 Eh
Zero-point correction 0.223986 Eh
Thermal correction to Energy 0.242533 Eh
Thermal correction to Enthalpy 0.243477 Eh
Thermal correction to Gibbs Free Energy 0.175692 Eh
Sum of electronic and zero-point Energies -1271.279646 Eh
Sum of electronic and thermal Energies -1271.261099 Eh
Sum of electronic and thermal Enthalpies -1271.260155 Eh
Sum of electronic and thermal Free Energies -1271.327939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -7.0349 -0.0001 7.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5119 -141.6496 -107.3931 -0.0033 3.0280 -0.0016

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