GENERAL INFO

Title: 000149558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1805.60290186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5171 -5.1598 1.6805 5.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7051 -192.5824 -184.7206 33.7441 3.9492 31.0183

JOB |

Energies

Energy Value Units
SCF Done: -1805.60284335 Eh
Zero-point correction 0.408550 Eh
Thermal correction to Energy 0.438633 Eh
Thermal correction to Enthalpy 0.439577 Eh
Thermal correction to Gibbs Free Energy 0.344505 Eh
Sum of electronic and zero-point Energies -1805.194294 Eh
Sum of electronic and thermal Energies -1805.164211 Eh
Sum of electronic and thermal Enthalpies -1805.163267 Eh
Sum of electronic and thermal Free Energies -1805.258338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3394 -3.5150 -2.1449 5.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8951 -156.0049 -192.9160 -27.4223 -10.8077 -22.2063

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