GENERAL INFO

Title: 000093141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 O 5 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: -1210.47204930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4413 0.7319 0.2241 6.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5179 -116.2407 -107.7334 11.5919 -1.3603 4.4780

JOB |

Energies

Energy Value Units
SCF Done: -1210.47206750 Eh
Zero-point correction 0.192487 Eh
Thermal correction to Energy 0.209798 Eh
Thermal correction to Enthalpy 0.210742 Eh
Thermal correction to Gibbs Free Energy 0.145446 Eh
Sum of electronic and zero-point Energies -1210.279581 Eh
Sum of electronic and thermal Energies -1210.262270 Eh
Sum of electronic and thermal Enthalpies -1210.261325 Eh
Sum of electronic and thermal Free Energies -1210.326621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4364 -0.4055 -0.7005 6.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5233 -113.7304 -104.1958 15.5875 6.3321 4.1633

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