GENERAL INFO

Title: 000122459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 4 O 3 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: -2128.35133704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8862 4.0856 -3.0248 7.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7962 -200.9489 -197.4790 -34.0330 22.9622 12.6454

JOB |

Energies

Energy Value Units
SCF Done: -2128.35119923 Eh
Zero-point correction 0.403783 Eh
Thermal correction to Energy 0.434921 Eh
Thermal correction to Enthalpy 0.435866 Eh
Thermal correction to Gibbs Free Energy 0.334600 Eh
Sum of electronic and zero-point Energies -2127.947417 Eh
Sum of electronic and thermal Energies -2127.916278 Eh
Sum of electronic and thermal Enthalpies -2127.915334 Eh
Sum of electronic and thermal Free Energies -2128.016599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2855 3.9136 4.0043 7.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6458 -191.1695 -196.9372 31.5597 29.4862 -7.3752

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