GENERAL INFO

Title: 000000745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2348
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: -1403.67496579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9239 -1.1084 -0.0973 2.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8272 -129.0142 -129.1587 12.8191 -19.8469 -5.4911

JOB |

Energies

Energy Value Units
SCF Done: -1403.67492551 Eh
Zero-point correction 0.281006 Eh
Thermal correction to Energy 0.304300 Eh
Thermal correction to Enthalpy 0.305244 Eh
Thermal correction to Gibbs Free Energy 0.222783 Eh
Sum of electronic and zero-point Energies -1403.393919 Eh
Sum of electronic and thermal Energies -1403.370626 Eh
Sum of electronic and thermal Enthalpies -1403.369682 Eh
Sum of electronic and thermal Free Energies -1403.452143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9514 0.9840 -0.4052 2.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8024 -134.1505 -125.6904 -0.9161 23.6811 -2.4941

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