GENERAL INFO

Title: 000115005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 O 7 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: -1780.66353322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2377 -3.7929 0.4451 5.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5257 -215.3445 -181.2502 1.1270 10.7544 3.5931

JOB |

Energies

Energy Value Units
SCF Done: -1780.66348672 Eh
Zero-point correction 0.371794 Eh
Thermal correction to Energy 0.399860 Eh
Thermal correction to Enthalpy 0.400804 Eh
Thermal correction to Gibbs Free Energy 0.310194 Eh
Sum of electronic and zero-point Energies -1780.291693 Eh
Sum of electronic and thermal Energies -1780.263627 Eh
Sum of electronic and thermal Enthalpies -1780.262683 Eh
Sum of electronic and thermal Free Energies -1780.353292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7615 4.1629 0.3288 5.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6576 -213.9279 -180.6122 -3.3227 -11.0202 -0.6062

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