GENERAL INFO

Title: 000105417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 6 O 1 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: -2012.67345928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5323 -1.9273 -0.1568 4.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9242 -174.7195 -190.7975 -27.2449 2.4170 4.1520

JOB |

Energies

Energy Value Units
SCF Done: -2012.67346958 Eh
Zero-point correction 0.419088 Eh
Thermal correction to Energy 0.449548 Eh
Thermal correction to Enthalpy 0.450492 Eh
Thermal correction to Gibbs Free Energy 0.351878 Eh
Sum of electronic and zero-point Energies -2012.254382 Eh
Sum of electronic and thermal Energies -2012.223921 Eh
Sum of electronic and thermal Enthalpies -2012.222977 Eh
Sum of electronic and thermal Free Energies -2012.321592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5083 -1.9766 0.0372 4.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8809 -174.0271 -190.8660 -28.2866 4.4707 2.7025

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