GENERAL INFO

Title: 000005334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 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: -1478.08907357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6995 -0.3217 5.5392 11.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5446 -165.0642 -142.3158 26.4936 5.9289 -2.1431

JOB |

Energies

Energy Value Units
SCF Done: -1478.08906816 Eh
Zero-point correction 0.255271 Eh
Thermal correction to Energy 0.276601 Eh
Thermal correction to Enthalpy 0.277545 Eh
Thermal correction to Gibbs Free Energy 0.201361 Eh
Sum of electronic and zero-point Energies -1477.833797 Eh
Sum of electronic and thermal Energies -1477.812468 Eh
Sum of electronic and thermal Enthalpies -1477.811523 Eh
Sum of electronic and thermal Free Energies -1477.887707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2618 1.8342 -5.9775 11.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3666 -164.6991 -142.8493 -24.7496 -13.0083 -4.9823

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