GENERAL INFO

Title: 000248747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O6S
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: -1421.91617355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3540 -3.1866 5.5819 6.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2028 -142.2070 -130.6504 26.2892 21.6673 -1.4693

JOB |

Energies

Energy Value Units
SCF Done: -1421.91617613 Eh
Zero-point correction 0.230238 Eh
Thermal correction to Energy 0.252090 Eh
Thermal correction to Enthalpy 0.253034 Eh
Thermal correction to Gibbs Free Energy 0.175936 Eh
Sum of electronic and zero-point Energies -1421.685938 Eh
Sum of electronic and thermal Energies -1421.664086 Eh
Sum of electronic and thermal Enthalpies -1421.663142 Eh
Sum of electronic and thermal Free Energies -1421.740240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3369 -2.0560 -6.0963 6.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9373 -142.3727 -130.5319 -30.3571 14.9766 -0.3403

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