GENERAL INFO

Title: 000270631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O6S
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: -1558.26213534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7856 -0.9632 -2.3106 5.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0735 -146.3344 -160.2561 -0.8378 -6.6484 3.0136

JOB |

Energies

Energy Value Units
SCF Done: -1558.26209528 Eh
Zero-point correction 0.351308 Eh
Thermal correction to Energy 0.377189 Eh
Thermal correction to Enthalpy 0.378133 Eh
Thermal correction to Gibbs Free Energy 0.291175 Eh
Sum of electronic and zero-point Energies -1557.910788 Eh
Sum of electronic and thermal Energies -1557.884907 Eh
Sum of electronic and thermal Enthalpies -1557.883962 Eh
Sum of electronic and thermal Free Energies -1557.970921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8872 -0.9331 -2.0999 5.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6556 -146.1946 -159.8476 0.1529 -8.8538 3.5118

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