GENERAL INFO

Title: 000263910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O4S2
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: -1982.20882479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7153 -3.3811 -9.2451 9.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0741 -177.3675 -196.6497 10.1246 -4.0738 -7.4517

JOB |

Energies

Energy Value Units
SCF Done: -1982.20883431 Eh
Zero-point correction 0.425146 Eh
Thermal correction to Energy 0.455085 Eh
Thermal correction to Enthalpy 0.456029 Eh
Thermal correction to Gibbs Free Energy 0.358185 Eh
Sum of electronic and zero-point Energies -1981.783688 Eh
Sum of electronic and thermal Energies -1981.753749 Eh
Sum of electronic and thermal Enthalpies -1981.752805 Eh
Sum of electronic and thermal Free Energies -1981.850650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6821 -3.7141 -9.1197 9.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0711 -175.8255 -196.6526 12.6275 -4.5766 -7.0589

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