GENERAL INFO

Title: 000110539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 N 2 O 4 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: -2052.69480022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1955 -0.0034 -0.7724 0.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4856 -177.5722 -165.7684 39.1376 -3.6141 3.6376

JOB |

Energies

Energy Value Units
SCF Done: -2052.69470993 Eh
Zero-point correction 0.328465 Eh
Thermal correction to Energy 0.354712 Eh
Thermal correction to Enthalpy 0.355656 Eh
Thermal correction to Gibbs Free Energy 0.267790 Eh
Sum of electronic and zero-point Energies -2052.366245 Eh
Sum of electronic and thermal Energies -2052.339998 Eh
Sum of electronic and thermal Enthalpies -2052.339054 Eh
Sum of electronic and thermal Free Energies -2052.426920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1372 0.7739 0.1200 0.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3010 -165.6274 -192.5139 -5.8757 39.4222 4.2677

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