GENERAL INFO

Title: 000037364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -876.902714453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3009 -2.8951 0.1818 2.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3158 -80.2416 -79.3392 -2.2651 2.1370 -2.3452

JOB |

Energies

Energy Value Units
SCF Done: -876.902696997 Eh
Zero-point correction 0.179304 Eh
Thermal correction to Energy 0.191355 Eh
Thermal correction to Enthalpy 0.192300 Eh
Thermal correction to Gibbs Free Energy 0.140240 Eh
Sum of electronic and zero-point Energies -876.723393 Eh
Sum of electronic and thermal Energies -876.711342 Eh
Sum of electronic and thermal Enthalpies -876.710397 Eh
Sum of electronic and thermal Free Energies -876.762457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3188 2.8479 0.5415 2.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8557 -82.3296 -79.1594 1.0266 -2.1678 1.1732

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