GENERAL INFO

Title: 000162024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 3 O 8 S 2
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: -2448.73720349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1217 9.2885 5.2251 10.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7187 -244.8942 -238.7679 22.3652 24.0419 4.1306

JOB |

Energies

Energy Value Units
SCF Done: -2448.73710009 Eh
Zero-point correction 0.409816 Eh
Thermal correction to Energy 0.443709 Eh
Thermal correction to Enthalpy 0.444654 Eh
Thermal correction to Gibbs Free Energy 0.344287 Eh
Sum of electronic and zero-point Energies -2448.327285 Eh
Sum of electronic and thermal Energies -2448.293391 Eh
Sum of electronic and thermal Enthalpies -2448.292447 Eh
Sum of electronic and thermal Free Energies -2448.392813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0278 9.6768 -4.1357 10.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5004 -236.0392 -238.3393 -24.9102 19.8482 -8.5335

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