GENERAL INFO

Title: 000091355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 7 S 2
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: -1993.00111274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4192 -7.3672 -2.1755 11.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6729 -150.9269 -175.6712 -4.1992 -0.3236 -11.9027

JOB |

Energies

Energy Value Units
SCF Done: -1993.00112077 Eh
Zero-point correction 0.263504 Eh
Thermal correction to Energy 0.288727 Eh
Thermal correction to Enthalpy 0.289671 Eh
Thermal correction to Gibbs Free Energy 0.207296 Eh
Sum of electronic and zero-point Energies -1992.737617 Eh
Sum of electronic and thermal Energies -1992.712394 Eh
Sum of electronic and thermal Enthalpies -1992.711450 Eh
Sum of electronic and thermal Free Energies -1992.793825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4641 7.2262 2.4541 11.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4739 -146.3377 -177.6018 6.5128 0.9845 -9.4106

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