GENERAL INFO

Title: 000289859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O8S
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: -1780.84294862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9425 2.4673 2.0651 8.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7310 -159.4634 -174.7734 12.3071 -25.9783 -15.3150

JOB |

Energies

Energy Value Units
SCF Done: -1780.84297482 Eh
Zero-point correction 0.300427 Eh
Thermal correction to Energy 0.328422 Eh
Thermal correction to Enthalpy 0.329366 Eh
Thermal correction to Gibbs Free Energy 0.238892 Eh
Sum of electronic and zero-point Energies -1780.542548 Eh
Sum of electronic and thermal Energies -1780.514553 Eh
Sum of electronic and thermal Enthalpies -1780.513609 Eh
Sum of electronic and thermal Free Energies -1780.604083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8473 -4.5252 -5.4280 8.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9750 -181.6535 -173.5285 -7.6790 15.1649 10.3543

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