GENERAL INFO

Title: 000068090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 5 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: -1474.30578493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9963 -4.3895 -0.0895 10.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7896 -148.9203 -133.4783 -4.3693 -29.9877 -7.4815

JOB |

Energies

Energy Value Units
SCF Done: -1474.30579456 Eh
Zero-point correction 0.255559 Eh
Thermal correction to Energy 0.278406 Eh
Thermal correction to Enthalpy 0.279350 Eh
Thermal correction to Gibbs Free Energy 0.201452 Eh
Sum of electronic and zero-point Energies -1474.050235 Eh
Sum of electronic and thermal Energies -1474.027389 Eh
Sum of electronic and thermal Enthalpies -1474.026444 Eh
Sum of electronic and thermal Free Energies -1474.104342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1527 2.3211 3.3243 10.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0200 -128.2744 -149.1222 -26.1675 19.1398 -4.5210

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