GENERAL INFO

Title: 000090738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 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: -1689.26657252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4550 1.4493 0.5850 5.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9476 -184.3119 -173.3266 14.0433 -0.5050 -10.1582

JOB |

Energies

Energy Value Units
SCF Done: -1689.26647978 Eh
Zero-point correction 0.353857 Eh
Thermal correction to Energy 0.379211 Eh
Thermal correction to Enthalpy 0.380155 Eh
Thermal correction to Gibbs Free Energy 0.293763 Eh
Sum of electronic and zero-point Energies -1688.912623 Eh
Sum of electronic and thermal Energies -1688.887269 Eh
Sum of electronic and thermal Enthalpies -1688.886325 Eh
Sum of electronic and thermal Free Energies -1688.972717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3290 1.7757 -0.8048 5.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8293 -182.2038 -173.0594 -17.0821 0.6238 9.2087

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