GENERAL INFO

Title: 000229201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O5S
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: -1478.00362515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9787 -4.3504 2.6250 7.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4476 -152.9023 -142.0726 17.1321 4.7090 -15.4220

JOB |

Energies

Energy Value Units
SCF Done: -1478.00362800 Eh
Zero-point correction 0.253260 Eh
Thermal correction to Energy 0.275573 Eh
Thermal correction to Enthalpy 0.276517 Eh
Thermal correction to Gibbs Free Energy 0.196889 Eh
Sum of electronic and zero-point Energies -1477.750368 Eh
Sum of electronic and thermal Energies -1477.728055 Eh
Sum of electronic and thermal Enthalpies -1477.727111 Eh
Sum of electronic and thermal Free Energies -1477.806739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5199 -1.1089 -1.9443 7.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2453 -156.0604 -144.2488 -11.9451 -9.8706 -15.1012

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