GENERAL INFO

Title: 000057648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 4 O 4 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: -1579.56493610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2859 3.2829 -0.8875 3.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8031 -170.8337 -159.1309 -1.1819 10.9178 26.2970

JOB |

Energies

Energy Value Units
SCF Done: -1579.56492604 Eh
Zero-point correction 0.422642 Eh
Thermal correction to Energy 0.449443 Eh
Thermal correction to Enthalpy 0.450387 Eh
Thermal correction to Gibbs Free Energy 0.363327 Eh
Sum of electronic and zero-point Energies -1579.142284 Eh
Sum of electronic and thermal Energies -1579.115483 Eh
Sum of electronic and thermal Enthalpies -1579.114539 Eh
Sum of electronic and thermal Free Energies -1579.201599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6794 -2.9035 1.4049 3.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5112 -160.5451 -167.8618 -0.9821 -13.8265 25.1514

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