GENERAL INFO

Title: 000229198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O4S
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: -1402.87710981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0222 -0.1977 2.7901 5.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7028 -152.2800 -130.3112 -14.1572 7.6155 14.7982

JOB |

Energies

Energy Value Units
SCF Done: -1402.87714454 Eh
Zero-point correction 0.249090 Eh
Thermal correction to Energy 0.270319 Eh
Thermal correction to Enthalpy 0.271263 Eh
Thermal correction to Gibbs Free Energy 0.194884 Eh
Sum of electronic and zero-point Energies -1402.628055 Eh
Sum of electronic and thermal Energies -1402.606825 Eh
Sum of electronic and thermal Enthalpies -1402.605881 Eh
Sum of electronic and thermal Free Energies -1402.682260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0354 -0.1143 -2.7712 5.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2739 -147.9273 -133.5481 14.3026 10.1891 -16.0302

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