GENERAL INFO

Title: 000129069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 4 O 3 S 1
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: -1659.24837070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0400 6.0896 -2.9125 7.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8296 -191.4736 -180.0883 7.3777 10.3019 -1.5107

JOB |

Energies

Energy Value Units
SCF Done: -1659.24816251 Eh
Zero-point correction 0.484428 Eh
Thermal correction to Energy 0.513558 Eh
Thermal correction to Enthalpy 0.514503 Eh
Thermal correction to Gibbs Free Energy 0.418050 Eh
Sum of electronic and zero-point Energies -1658.763735 Eh
Sum of electronic and thermal Energies -1658.734604 Eh
Sum of electronic and thermal Enthalpies -1658.733660 Eh
Sum of electronic and thermal Free Energies -1658.830113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2669 5.3565 3.8722 7.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8037 -191.7972 -180.2359 -10.8199 8.3086 -1.4854

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