GENERAL INFO

Title: 000065407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38608
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: -1779.27389795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0429 -2.0344 -5.4891 9.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8905 -184.9957 -178.3476 -9.2099 13.3320 5.7564

JOB |

Energies

Energy Value Units
SCF Done: -1779.27381760 Eh
Zero-point correction 0.335144 Eh
Thermal correction to Energy 0.360758 Eh
Thermal correction to Enthalpy 0.361702 Eh
Thermal correction to Gibbs Free Energy 0.275708 Eh
Sum of electronic and zero-point Energies -1778.938673 Eh
Sum of electronic and thermal Energies -1778.913059 Eh
Sum of electronic and thermal Enthalpies -1778.912115 Eh
Sum of electronic and thermal Free Energies -1778.998110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0576 -1.4466 -5.6557 9.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6402 -187.2700 -174.2444 -15.1992 -5.3807 1.6083

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