GENERAL INFO

Title: 000116017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 4 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: -1385.86699995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9191 3.6361 4.1474 5.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5368 -144.7870 -126.1594 -16.9193 -1.6766 1.2088

JOB |

Energies

Energy Value Units
SCF Done: -1385.86702058 Eh
Zero-point correction 0.242597 Eh
Thermal correction to Energy 0.262693 Eh
Thermal correction to Enthalpy 0.263638 Eh
Thermal correction to Gibbs Free Energy 0.191511 Eh
Sum of electronic and zero-point Energies -1385.624423 Eh
Sum of electronic and thermal Energies -1385.604327 Eh
Sum of electronic and thermal Enthalpies -1385.603383 Eh
Sum of electronic and thermal Free Energies -1385.675509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5201 -4.4742 -2.7816 5.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5016 -141.2395 -128.9900 14.6067 -8.8992 8.5912

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