GENERAL INFO

Title: 000232629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O7S
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: -1627.09127784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4467 1.7838 -0.0639 2.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3849 -157.6784 -164.9493 -7.9498 10.4802 -12.3053

JOB |

Energies

Energy Value Units
SCF Done: -1627.09126960 Eh
Zero-point correction 0.240345 Eh
Thermal correction to Energy 0.263568 Eh
Thermal correction to Enthalpy 0.264512 Eh
Thermal correction to Gibbs Free Energy 0.184846 Eh
Sum of electronic and zero-point Energies -1626.850925 Eh
Sum of electronic and thermal Energies -1626.827701 Eh
Sum of electronic and thermal Enthalpies -1626.826757 Eh
Sum of electronic and thermal Free Energies -1626.906423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5528 1.6925 -0.0570 2.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4664 -155.2488 -166.1559 7.7195 9.3411 12.3773

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