GENERAL INFO

Title: 000039528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26218
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: -1271.63002861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1230 -2.9565 2.0143 3.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4171 -128.0377 -130.1001 -2.5272 -6.1630 -0.1242

JOB |

Energies

Energy Value Units
SCF Done: -1271.63002342 Eh
Zero-point correction 0.228176 Eh
Thermal correction to Energy 0.245301 Eh
Thermal correction to Enthalpy 0.246245 Eh
Thermal correction to Gibbs Free Energy 0.182189 Eh
Sum of electronic and zero-point Energies -1271.401847 Eh
Sum of electronic and thermal Energies -1271.384723 Eh
Sum of electronic and thermal Enthalpies -1271.383778 Eh
Sum of electronic and thermal Free Energies -1271.447834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0524 -2.5484 -2.5133 3.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5491 -127.0231 -130.5012 6.1467 -3.7648 0.6587

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