GENERAL INFO

Title: 000078297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1195.51337575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2098 1.9696 -3.2599 8.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4604 -116.9883 -111.3020 0.9273 16.6821 -1.0458

JOB |

Energies

Energy Value Units
SCF Done: -1195.51339404 Eh
Zero-point correction 0.211436 Eh
Thermal correction to Energy 0.229590 Eh
Thermal correction to Enthalpy 0.230534 Eh
Thermal correction to Gibbs Free Energy 0.162923 Eh
Sum of electronic and zero-point Energies -1195.301958 Eh
Sum of electronic and thermal Energies -1195.283804 Eh
Sum of electronic and thermal Enthalpies -1195.282860 Eh
Sum of electronic and thermal Free Energies -1195.350471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4338 -0.9370 3.2173 8.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5682 -117.4907 -110.1429 -3.3194 -17.4593 -0.0848

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