GENERAL INFO

Title: 000250756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O6S
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: -1441.59139356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1937 2.4420 4.2775 7.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0221 -121.2417 -138.3914 -15.4662 8.3063 2.0975

JOB |

Energies

Energy Value Units
SCF Done: -1441.59143105 Eh
Zero-point correction 0.288170 Eh
Thermal correction to Energy 0.311101 Eh
Thermal correction to Enthalpy 0.312046 Eh
Thermal correction to Gibbs Free Energy 0.234588 Eh
Sum of electronic and zero-point Energies -1441.303261 Eh
Sum of electronic and thermal Energies -1441.280330 Eh
Sum of electronic and thermal Enthalpies -1441.279385 Eh
Sum of electronic and thermal Free Energies -1441.356843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7033 -0.7392 -4.2622 7.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2417 -128.6590 -136.5914 19.9786 -3.7704 4.0741

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