GENERAL INFO

Title: 000156405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 5 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: -1533.45525778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9705 1.9077 -2.7211 5.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5860 -133.7643 -155.4927 31.9169 -10.5652 7.3250

JOB |

Energies

Energy Value Units
SCF Done: -1533.45527248 Eh
Zero-point correction 0.272877 Eh
Thermal correction to Energy 0.296004 Eh
Thermal correction to Enthalpy 0.296948 Eh
Thermal correction to Gibbs Free Energy 0.215723 Eh
Sum of electronic and zero-point Energies -1533.182396 Eh
Sum of electronic and thermal Energies -1533.159268 Eh
Sum of electronic and thermal Enthalpies -1533.158324 Eh
Sum of electronic and thermal Free Energies -1533.239550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7020 2.3658 -2.8358 5.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3789 -138.7477 -155.4908 32.1673 -7.7480 10.3003

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