GENERAL INFO

Title: 000005129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1779.29381583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3514 0.8438 -1.4080 5.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3340 -172.5944 -182.4481 53.9990 26.7738 0.8818

JOB |

Energies

Energy Value Units
SCF Done: -1779.29384952 Eh
Zero-point correction 0.336517 Eh
Thermal correction to Energy 0.361319 Eh
Thermal correction to Enthalpy 0.362264 Eh
Thermal correction to Gibbs Free Energy 0.278168 Eh
Sum of electronic and zero-point Energies -1778.957333 Eh
Sum of electronic and thermal Energies -1778.932530 Eh
Sum of electronic and thermal Enthalpies -1778.931586 Eh
Sum of electronic and thermal Free Energies -1779.015681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3958 -0.8747 -1.2051 5.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4901 -178.8280 -176.7554 45.9578 -39.0471 -3.5628

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