GENERAL INFO

Title: 000226073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O4S
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: -1344.21089904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4890 -1.5586 -2.9284 4.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7855 -122.9896 -134.5047 -20.8538 1.5496 3.0371

JOB |

Energies

Energy Value Units
SCF Done: -1344.21088970 Eh
Zero-point correction 0.249528 Eh
Thermal correction to Energy 0.269563 Eh
Thermal correction to Enthalpy 0.270508 Eh
Thermal correction to Gibbs Free Energy 0.196399 Eh
Sum of electronic and zero-point Energies -1343.961361 Eh
Sum of electronic and thermal Energies -1343.941326 Eh
Sum of electronic and thermal Enthalpies -1343.940382 Eh
Sum of electronic and thermal Free Energies -1344.014491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6889 -0.4678 -3.1227 4.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1634 -125.4177 -126.9959 -19.5283 10.2939 -8.0947

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