GENERAL INFO

Title: 000221330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O4S
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: -1480.16938957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4169 2.1611 2.5885 6.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0093 -159.3317 -152.7911 2.6993 1.2894 22.7489

JOB |

Energies

Energy Value Units
SCF Done: -1480.16929729 Eh
Zero-point correction 0.281620 Eh
Thermal correction to Energy 0.304350 Eh
Thermal correction to Enthalpy 0.305294 Eh
Thermal correction to Gibbs Free Energy 0.226010 Eh
Sum of electronic and zero-point Energies -1479.887677 Eh
Sum of electronic and thermal Energies -1479.864947 Eh
Sum of electronic and thermal Enthalpies -1479.864003 Eh
Sum of electronic and thermal Free Energies -1479.943287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6538 -1.4039 -2.6016 6.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8337 -156.8377 -154.3931 -5.6883 2.9960 22.4429

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