GENERAL INFO

Title: 000067209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 1 O 7 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: -1515.39070894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5977 -8.7283 0.6115 9.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8225 -159.6858 -145.8413 -15.4158 2.3755 2.6582

JOB |

Energies

Energy Value Units
SCF Done: -1515.39084374 Eh
Zero-point correction 0.186992 Eh
Thermal correction to Energy 0.206390 Eh
Thermal correction to Enthalpy 0.207335 Eh
Thermal correction to Gibbs Free Energy 0.138427 Eh
Sum of electronic and zero-point Energies -1515.203852 Eh
Sum of electronic and thermal Energies -1515.184453 Eh
Sum of electronic and thermal Enthalpies -1515.183509 Eh
Sum of electronic and thermal Free Energies -1515.252417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6999 8.0596 -0.4914 9.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4785 -152.1206 -145.7248 16.2038 -3.1739 1.9341

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