GENERAL INFO

Title: 000122326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92008
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: -970.226161104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3192 0.4787 -3.2651 4.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0147 -90.0709 -92.2869 -7.2299 4.2557 -4.8204

JOB |

Energies

Energy Value Units
SCF Done: -970.226084745 Eh
Zero-point correction 0.203618 Eh
Thermal correction to Energy 0.216297 Eh
Thermal correction to Enthalpy 0.217242 Eh
Thermal correction to Gibbs Free Energy 0.163488 Eh
Sum of electronic and zero-point Energies -970.022467 Eh
Sum of electronic and thermal Energies -970.009787 Eh
Sum of electronic and thermal Enthalpies -970.008843 Eh
Sum of electronic and thermal Free Energies -970.062597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3998 0.1031 -3.2399 4.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0817 -91.7082 -92.3026 -7.3156 5.2958 -4.8023

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