GENERAL INFO

Title: 000059852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 O 5 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: -1721.51509644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4391 -4.9367 -2.7877 6.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6608 -133.1936 -131.5856 33.1513 -21.6695 4.0361

JOB |

Energies

Energy Value Units
SCF Done: -1721.51509969 Eh
Zero-point correction 0.188585 Eh
Thermal correction to Energy 0.209209 Eh
Thermal correction to Enthalpy 0.210153 Eh
Thermal correction to Gibbs Free Energy 0.135664 Eh
Sum of electronic and zero-point Energies -1721.326515 Eh
Sum of electronic and thermal Energies -1721.305891 Eh
Sum of electronic and thermal Enthalpies -1721.304947 Eh
Sum of electronic and thermal Free Energies -1721.379436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3657 -5.0095 2.7472 6.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8090 -133.4200 -131.7680 -33.8912 -21.5613 -2.3811

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