GENERAL INFO

Title: 000103370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 6 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: -1537.20531317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9541 3.0884 -3.4058 4.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8417 -160.5048 -152.2359 1.3432 23.1577 1.0472

JOB |

Energies

Energy Value Units
SCF Done: -1537.20532467 Eh
Zero-point correction 0.272612 Eh
Thermal correction to Energy 0.295270 Eh
Thermal correction to Enthalpy 0.296214 Eh
Thermal correction to Gibbs Free Energy 0.216609 Eh
Sum of electronic and zero-point Energies -1536.932713 Eh
Sum of electronic and thermal Energies -1536.910055 Eh
Sum of electronic and thermal Enthalpies -1536.909111 Eh
Sum of electronic and thermal Free Energies -1536.988716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0052 -2.9157 -3.5266 4.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8763 -159.6965 -152.7627 2.9784 -22.1425 -1.1798

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