GENERAL INFO

Title: 000102676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 7 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: -1514.22828142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5100 3.2765 -0.3968 6.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4044 -140.2860 -134.1122 1.3740 9.5413 12.6204

JOB |

Energies

Energy Value Units
SCF Done: -1514.22814897 Eh
Zero-point correction 0.245980 Eh
Thermal correction to Energy 0.268124 Eh
Thermal correction to Enthalpy 0.269068 Eh
Thermal correction to Gibbs Free Energy 0.192300 Eh
Sum of electronic and zero-point Energies -1513.982169 Eh
Sum of electronic and thermal Energies -1513.960025 Eh
Sum of electronic and thermal Enthalpies -1513.959081 Eh
Sum of electronic and thermal Free Energies -1514.035848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6985 -2.4613 -1.6463 6.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3485 -149.1247 -127.6730 8.0131 -11.6029 -4.5354

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