GENERAL INFO

Title: 000286377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O4S
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: -1501.07296061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5887 3.3901 6.8746 8.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2205 -165.0110 -153.7572 -6.5749 -8.4264 1.1683

JOB |

Energies

Energy Value Units
SCF Done: -1501.07289853 Eh
Zero-point correction 0.282068 Eh
Thermal correction to Energy 0.303674 Eh
Thermal correction to Enthalpy 0.304618 Eh
Thermal correction to Gibbs Free Energy 0.228774 Eh
Sum of electronic and zero-point Energies -1500.790831 Eh
Sum of electronic and thermal Energies -1500.769225 Eh
Sum of electronic and thermal Enthalpies -1500.768281 Eh
Sum of electronic and thermal Free Energies -1500.844125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9263 1.9366 6.3976 8.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8061 -163.1729 -148.0738 -7.5643 -9.0350 3.0019

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