GENERAL INFO

Title: 000105948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 O 5 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: -1764.22976542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0373 -3.8029 -0.7302 4.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3914 -189.5362 -190.1306 -9.1821 0.4809 4.5456

JOB |

Energies

Energy Value Units
SCF Done: -1764.22979975 Eh
Zero-point correction 0.353302 Eh
Thermal correction to Energy 0.381802 Eh
Thermal correction to Enthalpy 0.382746 Eh
Thermal correction to Gibbs Free Energy 0.291501 Eh
Sum of electronic and zero-point Energies -1763.876498 Eh
Sum of electronic and thermal Energies -1763.847998 Eh
Sum of electronic and thermal Enthalpies -1763.847054 Eh
Sum of electronic and thermal Free Energies -1763.938298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0160 3.8823 0.0902 4.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2262 -189.2270 -191.6429 9.7076 -1.5143 3.9710

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