GENERAL INFO

Title: 000145281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -993.495370552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0118 3.3738 1.3396 7.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0417 -94.8299 -87.9649 -4.9544 -2.7805 -1.5787

JOB |

Energies

Energy Value Units
SCF Done: -993.495402158 Eh
Zero-point correction 0.259223 Eh
Thermal correction to Energy 0.272819 Eh
Thermal correction to Enthalpy 0.273763 Eh
Thermal correction to Gibbs Free Energy 0.220556 Eh
Sum of electronic and zero-point Energies -993.236179 Eh
Sum of electronic and thermal Energies -993.222583 Eh
Sum of electronic and thermal Enthalpies -993.221639 Eh
Sum of electronic and thermal Free Energies -993.274846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0942 -3.1740 1.4488 7.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1259 -94.3805 -88.0612 -3.7933 2.3785 1.8075

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