GENERAL INFO

Title: 000129065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 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: -1843.60575491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2170 4.9478 2.9124 6.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0270 -157.4216 -156.3706 -13.3586 -11.5590 -6.4242

JOB |

Energies

Energy Value Units
SCF Done: -1843.60567567 Eh
Zero-point correction 0.330757 Eh
Thermal correction to Energy 0.356987 Eh
Thermal correction to Enthalpy 0.357932 Eh
Thermal correction to Gibbs Free Energy 0.270715 Eh
Sum of electronic and zero-point Energies -1843.274918 Eh
Sum of electronic and thermal Energies -1843.248688 Eh
Sum of electronic and thermal Enthalpies -1843.247744 Eh
Sum of electronic and thermal Free Energies -1843.334960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7378 -5.1081 2.0707 6.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6841 -160.5988 -150.8384 15.8707 -2.7125 1.6601

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