GENERAL INFO

Title: 000025600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -914.928659000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6290 2.2455 -0.3027 2.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6748 -74.0795 -86.9598 -6.7503 2.1100 1.2435

JOB |

Energies

Energy Value Units
SCF Done: -914.928676187 Eh
Zero-point correction 0.187719 Eh
Thermal correction to Energy 0.200129 Eh
Thermal correction to Enthalpy 0.201073 Eh
Thermal correction to Gibbs Free Energy 0.148946 Eh
Sum of electronic and zero-point Energies -914.740958 Eh
Sum of electronic and thermal Energies -914.728547 Eh
Sum of electronic and thermal Enthalpies -914.727603 Eh
Sum of electronic and thermal Free Energies -914.779731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8966 -2.0295 0.2717 2.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0735 -75.3290 -86.8982 8.2037 -1.7357 1.6774

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