GENERAL INFO

Title: 000106345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 6 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: -1957.12464289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8447 4.2188 1.6207 4.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7670 -155.6786 -173.8037 35.5208 -13.1943 -8.8371

JOB |

Energies

Energy Value Units
SCF Done: -1957.12460844 Eh
Zero-point correction 0.286329 Eh
Thermal correction to Energy 0.313058 Eh
Thermal correction to Enthalpy 0.314003 Eh
Thermal correction to Gibbs Free Energy 0.225166 Eh
Sum of electronic and zero-point Energies -1956.838279 Eh
Sum of electronic and thermal Energies -1956.811550 Eh
Sum of electronic and thermal Enthalpies -1956.810606 Eh
Sum of electronic and thermal Free Energies -1956.899442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6622 -3.5035 -2.9653 4.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5218 -154.2401 -178.0151 -37.1248 3.2031 -3.4693

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