GENERAL INFO

Title: 000089320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 4 O 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1980.45526376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4003 -6.4448 -0.0049 7.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
255.4582 -110.2673 -182.9022 -15.2040 -29.4964 0.4177

JOB |

Energies

Energy Value Units
SCF Done: -1980.45527804 Eh
Zero-point correction 0.465529 Eh
Thermal correction to Energy 0.495712 Eh
Thermal correction to Enthalpy 0.496656 Eh
Thermal correction to Gibbs Free Energy 0.399639 Eh
Sum of electronic and zero-point Energies -1979.989749 Eh
Sum of electronic and thermal Energies -1979.959566 Eh
Sum of electronic and thermal Enthalpies -1979.958622 Eh
Sum of electronic and thermal Free Energies -1980.055639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1783 -2.0378 0.0587 3.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
257.7099 -114.5831 -184.8908 11.3745 -0.4515 0.2616

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