GENERAL INFO

Title: 000131483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 O 4 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: -1358.86889983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6254 3.0592 -2.3626 9.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8405 -122.1157 -131.6877 9.2428 27.2537 4.6754

JOB |

Energies

Energy Value Units
SCF Done: -1358.86890509 Eh
Zero-point correction 0.215985 Eh
Thermal correction to Energy 0.235095 Eh
Thermal correction to Enthalpy 0.236039 Eh
Thermal correction to Gibbs Free Energy 0.165904 Eh
Sum of electronic and zero-point Energies -1358.652920 Eh
Sum of electronic and thermal Energies -1358.633810 Eh
Sum of electronic and thermal Enthalpies -1358.632866 Eh
Sum of electronic and thermal Free Energies -1358.703001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6755 -1.4991 -3.4401 9.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7337 -118.9044 -129.6954 31.1392 2.8118 -6.9725

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