GENERAL INFO

Title: 000187912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -2205.51599189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 -0.4968 0.0270 0.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6354 -209.5026 -156.1360 -3.3784 12.7346 5.1829

JOB |

Energies

Energy Value Units
SCF Done: -2205.51595600 Eh
Zero-point correction 0.406338 Eh
Thermal correction to Energy 0.439734 Eh
Thermal correction to Enthalpy 0.440678 Eh
Thermal correction to Gibbs Free Energy 0.334947 Eh
Sum of electronic and zero-point Energies -2205.109618 Eh
Sum of electronic and thermal Energies -2205.076222 Eh
Sum of electronic and thermal Enthalpies -2205.075278 Eh
Sum of electronic and thermal Free Energies -2205.181009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0149 -0.0027 -0.4984 0.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.6205 -164.0446 -209.5112 -30.8508 -1.0236 0.1990

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