GENERAL INFO

Title: 000118569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -953.051683394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2415 2.7575 2.2779 3.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8856 -86.0540 -88.7772 -8.5687 2.3901 1.3977

JOB |

Energies

Energy Value Units
SCF Done: -953.051688731 Eh
Zero-point correction 0.205251 Eh
Thermal correction to Energy 0.219289 Eh
Thermal correction to Enthalpy 0.220233 Eh
Thermal correction to Gibbs Free Energy 0.162637 Eh
Sum of electronic and zero-point Energies -952.846438 Eh
Sum of electronic and thermal Energies -952.832399 Eh
Sum of electronic and thermal Enthalpies -952.831455 Eh
Sum of electronic and thermal Free Energies -952.889052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8547 3.6026 -0.7895 3.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2213 -85.0215 -91.0542 5.5384 0.4761 -1.5985

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