GENERAL INFO

Title: 000189849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1979.04207653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2439 -6.4316 1.1408 7.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0154 -179.2539 -159.6713 12.2638 -3.3318 -15.6014

JOB |

Energies

Energy Value Units
SCF Done: -1979.04205268 Eh
Zero-point correction 0.364813 Eh
Thermal correction to Energy 0.392181 Eh
Thermal correction to Enthalpy 0.393125 Eh
Thermal correction to Gibbs Free Energy 0.300423 Eh
Sum of electronic and zero-point Energies -1978.677240 Eh
Sum of electronic and thermal Energies -1978.649872 Eh
Sum of electronic and thermal Enthalpies -1978.648928 Eh
Sum of electronic and thermal Free Energies -1978.741630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4246 4.3153 -0.8686 7.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3692 -174.1261 -172.4874 18.7557 9.1768 -1.0356

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