GENERAL INFO

Title: 000154608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 4 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: -1270.48345823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7871 -1.6019 0.3019 5.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8540 -111.3755 -119.3935 23.2082 -4.5654 -1.8061

JOB |

Energies

Energy Value Units
SCF Done: -1270.48350645 Eh
Zero-point correction 0.204442 Eh
Thermal correction to Energy 0.221631 Eh
Thermal correction to Enthalpy 0.222576 Eh
Thermal correction to Gibbs Free Energy 0.157251 Eh
Sum of electronic and zero-point Energies -1270.279065 Eh
Sum of electronic and thermal Energies -1270.261875 Eh
Sum of electronic and thermal Enthalpies -1270.260931 Eh
Sum of electronic and thermal Free Energies -1270.326255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8735 1.3488 0.0343 5.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8330 -113.6045 -119.7755 -25.2572 0.1413 0.1250

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