GENERAL INFO

Title: 000082047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52550
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: -1271.62280798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9342 6.2105 2.8411 7.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4675 -139.1871 -97.8441 -10.0250 12.9231 6.3276

JOB |

Energies

Energy Value Units
SCF Done: -1271.62282694 Eh
Zero-point correction 0.225406 Eh
Thermal correction to Energy 0.243881 Eh
Thermal correction to Enthalpy 0.244826 Eh
Thermal correction to Gibbs Free Energy 0.178192 Eh
Sum of electronic and zero-point Energies -1271.397421 Eh
Sum of electronic and thermal Energies -1271.378946 Eh
Sum of electronic and thermal Enthalpies -1271.378001 Eh
Sum of electronic and thermal Free Energies -1271.444635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8022 -6.3236 -2.6736 7.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7062 -137.7116 -99.2221 9.8700 -13.1178 8.1582

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