GENERAL INFO

Title: 000123630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 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: -1379.96405098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8522 7.1227 -0.8459 7.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6220 -116.4680 -135.0619 22.5263 -15.8425 -1.1901

JOB |

Energies

Energy Value Units
SCF Done: -1379.96394071 Eh
Zero-point correction 0.225591 Eh
Thermal correction to Energy 0.245121 Eh
Thermal correction to Enthalpy 0.246065 Eh
Thermal correction to Gibbs Free Energy 0.175899 Eh
Sum of electronic and zero-point Energies -1379.738350 Eh
Sum of electronic and thermal Energies -1379.718820 Eh
Sum of electronic and thermal Enthalpies -1379.717876 Eh
Sum of electronic and thermal Free Energies -1379.788042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2200 7.2522 -0.8972 7.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0930 -119.8475 -134.1940 23.5412 -16.0594 -1.5325

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