GENERAL INFO

Title: 000102831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 O 6 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: -1398.65322967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0897 0.4174 1.6843 7.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3890 -140.9115 -120.8382 3.2293 10.1971 2.0974

JOB |

Energies

Energy Value Units
SCF Done: -1398.65324825 Eh
Zero-point correction 0.190950 Eh
Thermal correction to Energy 0.210676 Eh
Thermal correction to Enthalpy 0.211620 Eh
Thermal correction to Gibbs Free Energy 0.140948 Eh
Sum of electronic and zero-point Energies -1398.462299 Eh
Sum of electronic and thermal Energies -1398.442572 Eh
Sum of electronic and thermal Enthalpies -1398.441628 Eh
Sum of electronic and thermal Free Energies -1398.512300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0963 0.1173 1.7041 7.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4848 -140.9955 -120.7409 2.6272 10.2496 0.6530

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