GENERAL INFO

Title: 000160729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 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: -1420.23569721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8064 -2.3069 4.5699 7.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3383 -140.7439 -138.2884 -24.9444 -9.3108 3.5130

JOB |

Energies

Energy Value Units
SCF Done: -1420.23567045 Eh
Zero-point correction 0.261744 Eh
Thermal correction to Energy 0.282971 Eh
Thermal correction to Enthalpy 0.283915 Eh
Thermal correction to Gibbs Free Energy 0.209009 Eh
Sum of electronic and zero-point Energies -1419.973926 Eh
Sum of electronic and thermal Energies -1419.952700 Eh
Sum of electronic and thermal Enthalpies -1419.951756 Eh
Sum of electronic and thermal Free Energies -1420.026662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2569 -2.8171 -5.5473 7.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1647 -151.0665 -137.6221 8.4170 -13.4396 -4.1393

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