GENERAL INFO

Title: 000124230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 4 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: -1250.85661062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9389 -6.7003 -5.7396 9.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7428 -133.4096 -110.2649 6.1931 -19.9126 0.9399

JOB |

Energies

Energy Value Units
SCF Done: -1250.85666518 Eh
Zero-point correction 0.229282 Eh
Thermal correction to Energy 0.248273 Eh
Thermal correction to Enthalpy 0.249218 Eh
Thermal correction to Gibbs Free Energy 0.179566 Eh
Sum of electronic and zero-point Energies -1250.627383 Eh
Sum of electronic and thermal Energies -1250.608392 Eh
Sum of electronic and thermal Enthalpies -1250.607448 Eh
Sum of electronic and thermal Free Energies -1250.677099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3564 8.4239 -4.7182 9.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3880 -130.6880 -110.8873 6.5959 20.2556 9.2807

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