GENERAL INFO

Title: 000002626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 7 O 5 S 3
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: -2533.34552432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6631 -3.1537 3.5539 5.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5414 -195.9416 -237.4959 -17.8772 -24.1318 -8.4201

JOB |

Energies

Energy Value Units
SCF Done: -2533.34560588 Eh
Zero-point correction 0.326428 Eh
Thermal correction to Energy 0.358164 Eh
Thermal correction to Enthalpy 0.359108 Eh
Thermal correction to Gibbs Free Energy 0.258639 Eh
Sum of electronic and zero-point Energies -2533.019178 Eh
Sum of electronic and thermal Energies -2532.987442 Eh
Sum of electronic and thermal Enthalpies -2532.986498 Eh
Sum of electronic and thermal Free Energies -2533.086967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0508 1.1717 4.4441 5.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1734 -224.3058 -199.4056 -38.5174 -0.5114 -12.6185

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