GENERAL INFO

Title: 000077724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 5 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: -1366.40948526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5533 -3.3395 1.2797 7.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5955 -123.9822 -132.7707 -15.0190 9.2422 4.0711

JOB |

Energies

Energy Value Units
SCF Done: -1366.40952473 Eh
Zero-point correction 0.202737 Eh
Thermal correction to Energy 0.220813 Eh
Thermal correction to Enthalpy 0.221758 Eh
Thermal correction to Gibbs Free Energy 0.156634 Eh
Sum of electronic and zero-point Energies -1366.206788 Eh
Sum of electronic and thermal Energies -1366.188711 Eh
Sum of electronic and thermal Enthalpies -1366.187767 Eh
Sum of electronic and thermal Free Energies -1366.252891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8133 2.7067 1.4089 7.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7211 -120.8099 -133.1834 -14.9502 -9.5164 -3.1498

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