GENERAL INFO

Title: 000124886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 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: -1403.67489340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3130 2.0570 1.0002 3.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6691 -124.6893 -130.1924 -10.9073 18.6917 -1.9307

JOB |

Energies

Energy Value Units
SCF Done: -1403.67494022 Eh
Zero-point correction 0.281148 Eh
Thermal correction to Energy 0.304350 Eh
Thermal correction to Enthalpy 0.305295 Eh
Thermal correction to Gibbs Free Energy 0.223301 Eh
Sum of electronic and zero-point Energies -1403.393792 Eh
Sum of electronic and thermal Energies -1403.370590 Eh
Sum of electronic and thermal Enthalpies -1403.369646 Eh
Sum of electronic and thermal Free Energies -1403.451639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2817 -0.0018 -2.3185 3.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6362 -129.7489 -127.1638 21.2704 0.5610 3.4686

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