GENERAL INFO

Title: 000002632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 5 O 7 S 2
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: -2214.39951462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4747 -6.3875 -3.2683 7.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7538 -187.9141 -183.1201 -4.8521 -3.5772 5.7862

JOB |

Energies

Energy Value Units
SCF Done: -2214.39956214 Eh
Zero-point correction 0.330222 Eh
Thermal correction to Energy 0.361532 Eh
Thermal correction to Enthalpy 0.362477 Eh
Thermal correction to Gibbs Free Energy 0.260933 Eh
Sum of electronic and zero-point Energies -2214.069340 Eh
Sum of electronic and thermal Energies -2214.038030 Eh
Sum of electronic and thermal Enthalpies -2214.037086 Eh
Sum of electronic and thermal Free Energies -2214.138629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0742 1.8538 7.1187 7.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1365 -186.0710 -186.2176 1.0038 -5.3175 6.0201

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