GENERAL INFO

Title: 000272144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N2O7S
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: -1763.36765202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1259 -0.2138 -0.6210 0.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6171 -193.5700 -180.0241 -44.8226 6.5187 0.9329

JOB |

Energies

Energy Value Units
SCF Done: -1763.36780803 Eh
Zero-point correction 0.276081 Eh
Thermal correction to Energy 0.301426 Eh
Thermal correction to Enthalpy 0.302370 Eh
Thermal correction to Gibbs Free Energy 0.218099 Eh
Sum of electronic and zero-point Energies -1763.091727 Eh
Sum of electronic and thermal Energies -1763.066382 Eh
Sum of electronic and thermal Enthalpies -1763.065438 Eh
Sum of electronic and thermal Free Energies -1763.149709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1081 -0.1012 -0.6522 0.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8591 -192.3195 -180.1855 -46.2515 0.1240 -2.9411

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