GENERAL INFO

Title: 000070808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -992.300613121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0357 -5.8030 -2.4671 7.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0159 -101.3731 -91.4953 6.1209 2.4470 -4.3604

JOB |

Energies

Energy Value Units
SCF Done: -992.300630832 Eh
Zero-point correction 0.231697 Eh
Thermal correction to Energy 0.247028 Eh
Thermal correction to Enthalpy 0.247972 Eh
Thermal correction to Gibbs Free Energy 0.187390 Eh
Sum of electronic and zero-point Energies -992.068934 Eh
Sum of electronic and thermal Energies -992.053603 Eh
Sum of electronic and thermal Enthalpies -992.052658 Eh
Sum of electronic and thermal Free Energies -992.113241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9997 -5.7446 -2.6550 7.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5145 -100.7191 -91.7128 4.7272 2.1005 -4.5067

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