GENERAL INFO

Title: 000066638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1194.28487545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4314 1.9512 -1.2083 8.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2272 -113.6371 -109.0446 6.6061 11.1394 -1.1543

JOB |

Energies

Energy Value Units
SCF Done: -1194.28486804 Eh
Zero-point correction 0.188863 Eh
Thermal correction to Energy 0.205554 Eh
Thermal correction to Enthalpy 0.206498 Eh
Thermal correction to Gibbs Free Energy 0.143520 Eh
Sum of electronic and zero-point Energies -1194.096005 Eh
Sum of electronic and thermal Energies -1194.079314 Eh
Sum of electronic and thermal Enthalpies -1194.078370 Eh
Sum of electronic and thermal Free Energies -1194.141348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4078 -1.9031 1.4295 8.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5439 -113.6320 -109.1376 -8.4805 -10.4938 -0.5296

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