GENERAL INFO

Title: 000286835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O4S
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: -1386.85338328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9380 -2.1847 -0.9634 4.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4972 -130.3422 -149.2828 -11.9259 -2.0181 -9.2874

JOB |

Energies

Energy Value Units
SCF Done: -1386.85338091 Eh
Zero-point correction 0.261584 Eh
Thermal correction to Energy 0.281754 Eh
Thermal correction to Enthalpy 0.282699 Eh
Thermal correction to Gibbs Free Energy 0.209078 Eh
Sum of electronic and zero-point Energies -1386.591797 Eh
Sum of electronic and thermal Energies -1386.571627 Eh
Sum of electronic and thermal Enthalpies -1386.570682 Eh
Sum of electronic and thermal Free Energies -1386.644303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8827 1.8930 -1.5963 4.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7939 -152.5812 -127.5572 5.6777 -8.9157 -1.9594

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