GENERAL INFO

Title: 000144362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1030.34226456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2839 -2.1209 4.3692 10.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9416 -93.3258 -105.7496 7.3100 -21.2071 -0.7822

JOB |

Energies

Energy Value Units
SCF Done: -1030.34226363 Eh
Zero-point correction 0.237298 Eh
Thermal correction to Energy 0.254144 Eh
Thermal correction to Enthalpy 0.255088 Eh
Thermal correction to Gibbs Free Energy 0.191962 Eh
Sum of electronic and zero-point Energies -1030.104966 Eh
Sum of electronic and thermal Energies -1030.088120 Eh
Sum of electronic and thermal Enthalpies -1030.087175 Eh
Sum of electronic and thermal Free Energies -1030.150302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3927 -1.6312 4.3488 10.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6823 -94.5683 -103.2685 3.8464 -20.7987 -1.8218

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