GENERAL INFO

Title: 000065633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 6 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: -1345.94408592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8831 -3.5288 -0.4568 3.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1618 -110.6576 -116.7655 -10.5570 -18.6749 6.5075

JOB |

Energies

Energy Value Units
SCF Done: -1345.94412978 Eh
Zero-point correction 0.221746 Eh
Thermal correction to Energy 0.240701 Eh
Thermal correction to Enthalpy 0.241646 Eh
Thermal correction to Gibbs Free Energy 0.173010 Eh
Sum of electronic and zero-point Energies -1345.722383 Eh
Sum of electronic and thermal Energies -1345.703428 Eh
Sum of electronic and thermal Enthalpies -1345.702484 Eh
Sum of electronic and thermal Free Energies -1345.771120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1490 -3.4677 0.3077 3.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9055 -110.4761 -117.4692 -15.1337 -15.8338 4.0469

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