GENERAL INFO

Title: 000059559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 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: -970.208878488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5726 0.0630 0.0810 3.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5630 -77.8292 -94.1518 7.7581 0.8201 0.7149

JOB |

Energies

Energy Value Units
SCF Done: -970.208820625 Eh
Zero-point correction 0.204061 Eh
Thermal correction to Energy 0.217720 Eh
Thermal correction to Enthalpy 0.218665 Eh
Thermal correction to Gibbs Free Energy 0.161676 Eh
Sum of electronic and zero-point Energies -970.004759 Eh
Sum of electronic and thermal Energies -969.991100 Eh
Sum of electronic and thermal Enthalpies -969.990156 Eh
Sum of electronic and thermal Free Energies -970.047145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5695 -0.1822 0.0203 3.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9212 -76.8083 -94.1591 6.7373 0.0900 -0.0581

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