GENERAL INFO

Title: 000001077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1704.80366687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0637 -6.8831 -3.2288 9.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5054 -98.2217 -162.7332 8.9558 17.1480 5.8931

JOB |

Energies

Energy Value Units
SCF Done: -1704.80360220 Eh
Zero-point correction 0.356910 Eh
Thermal correction to Energy 0.384358 Eh
Thermal correction to Enthalpy 0.385302 Eh
Thermal correction to Gibbs Free Energy 0.296206 Eh
Sum of electronic and zero-point Energies -1704.446692 Eh
Sum of electronic and thermal Energies -1704.419244 Eh
Sum of electronic and thermal Enthalpies -1704.418300 Eh
Sum of electronic and thermal Free Energies -1704.507396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3866 -7.7682 -1.5724 8.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7556 -91.9345 -166.6649 8.2859 5.4097 0.2464

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