GENERAL INFO

Title: 000195395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 7 O 3 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: -1549.18400136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8977 -1.2277 -0.5285 9.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4736 -150.0293 -155.8951 -16.0020 1.1350 4.3144

JOB |

Energies

Energy Value Units
SCF Done: -1549.18403712 Eh
Zero-point correction 0.316349 Eh
Thermal correction to Energy 0.341573 Eh
Thermal correction to Enthalpy 0.342517 Eh
Thermal correction to Gibbs Free Energy 0.256528 Eh
Sum of electronic and zero-point Energies -1548.867688 Eh
Sum of electronic and thermal Energies -1548.842465 Eh
Sum of electronic and thermal Enthalpies -1548.841520 Eh
Sum of electronic and thermal Free Energies -1548.927509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9591 -0.6599 0.3607 9.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8437 -151.7484 -156.1015 13.7044 1.8482 -3.9804

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