GENERAL INFO

Title: 000030617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 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: -799.575848968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6461 -3.4992 1.7463 4.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4877 -67.4785 -66.0591 6.1771 -5.9611 4.6556

JOB |

Energies

Energy Value Units
SCF Done: -799.575820306 Eh
Zero-point correction 0.147066 Eh
Thermal correction to Energy 0.157444 Eh
Thermal correction to Enthalpy 0.158388 Eh
Thermal correction to Gibbs Free Energy 0.109127 Eh
Sum of electronic and zero-point Energies -799.428754 Eh
Sum of electronic and thermal Energies -799.418376 Eh
Sum of electronic and thermal Enthalpies -799.417432 Eh
Sum of electronic and thermal Free Energies -799.466694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8925 0.5681 -3.7545 4.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8318 -61.9536 -70.5903 1.6578 8.9663 -0.7036

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