GENERAL INFO

Title: 000251579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O4S2
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: -1977.38929932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2619 3.4876 -0.4747 3.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8662 -136.1457 -178.0548 -33.3125 9.5455 4.0795

JOB |

Energies

Energy Value Units
SCF Done: -1977.38924817 Eh
Zero-point correction 0.333023 Eh
Thermal correction to Energy 0.361009 Eh
Thermal correction to Enthalpy 0.361953 Eh
Thermal correction to Gibbs Free Energy 0.269031 Eh
Sum of electronic and zero-point Energies -1977.056226 Eh
Sum of electronic and thermal Energies -1977.028239 Eh
Sum of electronic and thermal Enthalpies -1977.027295 Eh
Sum of electronic and thermal Free Energies -1977.120217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1025 3.5335 0.5275 3.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6532 -132.4241 -178.2038 30.8320 10.2428 -2.9718

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