GENERAL INFO

Title: 000210570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -973.962453286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1437 1.9670 0.6319 2.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1883 -81.8611 -93.1740 4.4518 2.0359 -6.8462

JOB |

Energies

Energy Value Units
SCF Done: -973.962425049 Eh
Zero-point correction 0.269476 Eh
Thermal correction to Energy 0.284969 Eh
Thermal correction to Enthalpy 0.285914 Eh
Thermal correction to Gibbs Free Energy 0.226483 Eh
Sum of electronic and zero-point Energies -973.692949 Eh
Sum of electronic and thermal Energies -973.677456 Eh
Sum of electronic and thermal Enthalpies -973.676511 Eh
Sum of electronic and thermal Free Energies -973.735942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2668 2.5275 0.7048 2.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0829 -77.8815 -96.3364 6.2140 1.8408 -2.3737

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