GENERAL INFO

Title: 000114757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -957.539649268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2124 -4.0411 1.4845 4.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3346 -100.8224 -95.5014 -23.1927 5.3632 -1.6982

JOB |

Energies

Energy Value Units
SCF Done: -957.539566517 Eh
Zero-point correction 0.267084 Eh
Thermal correction to Energy 0.283316 Eh
Thermal correction to Enthalpy 0.284260 Eh
Thermal correction to Gibbs Free Energy 0.216865 Eh
Sum of electronic and zero-point Energies -957.272483 Eh
Sum of electronic and thermal Energies -957.256250 Eh
Sum of electronic and thermal Enthalpies -957.255306 Eh
Sum of electronic and thermal Free Energies -957.322701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5107 -4.2034 -0.2386 4.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0630 -94.7324 -96.9289 20.4316 -2.3472 3.7478

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