GENERAL INFO

Title: 000154607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97554
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: -1270.47859735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2026 0.8609 0.0229 5.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1821 -124.9882 -119.8506 20.5127 -0.1922 0.2201

JOB |

Energies

Energy Value Units
SCF Done: -1270.47858152 Eh
Zero-point correction 0.203910 Eh
Thermal correction to Energy 0.221230 Eh
Thermal correction to Enthalpy 0.222174 Eh
Thermal correction to Gibbs Free Energy 0.155917 Eh
Sum of electronic and zero-point Energies -1270.274672 Eh
Sum of electronic and thermal Energies -1270.257352 Eh
Sum of electronic and thermal Enthalpies -1270.256408 Eh
Sum of electronic and thermal Free Energies -1270.322664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1829 -0.9708 0.0667 5.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9785 -125.9024 -119.8475 20.0678 -0.2806 0.0123

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