GENERAL INFO

Title: 000077725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 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: -1421.73241534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7745 1.4623 -1.2100 2.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5685 -127.9211 -138.7541 5.8273 -10.5122 1.8503

JOB |

Energies

Energy Value Units
SCF Done: -1421.73243314 Eh
Zero-point correction 0.220551 Eh
Thermal correction to Energy 0.239327 Eh
Thermal correction to Enthalpy 0.240271 Eh
Thermal correction to Gibbs Free Energy 0.174159 Eh
Sum of electronic and zero-point Energies -1421.511882 Eh
Sum of electronic and thermal Energies -1421.493106 Eh
Sum of electronic and thermal Enthalpies -1421.492162 Eh
Sum of electronic and thermal Free Energies -1421.558274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7709 1.4553 1.2235 2.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0818 -127.8278 -139.1239 -5.4119 -9.8545 -1.9893

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