GENERAL INFO

Title: 000134560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 5 O 4 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: -2077.37294111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2186 7.0990 0.0247 14.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0046 -152.0761 -140.2541 -14.3934 29.5614 8.3761

JOB |

Energies

Energy Value Units
SCF Done: -2077.37290047 Eh
Zero-point correction 0.180782 Eh
Thermal correction to Energy 0.202962 Eh
Thermal correction to Enthalpy 0.203906 Eh
Thermal correction to Gibbs Free Energy 0.125706 Eh
Sum of electronic and zero-point Energies -2077.192119 Eh
Sum of electronic and thermal Energies -2077.169938 Eh
Sum of electronic and thermal Enthalpies -2077.168994 Eh
Sum of electronic and thermal Free Energies -2077.247195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9381 -7.0086 2.8414 14.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8445 -154.8549 -136.0655 -29.9550 -21.2207 0.6947

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