GENERAL INFO

Title: 000044222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 3 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: -1234.46774208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0855 -1.4810 -0.6201 7.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8729 -124.3703 -112.3542 -12.5771 -2.8198 -3.2961

JOB |

Energies

Energy Value Units
SCF Done: -1234.46772771 Eh
Zero-point correction 0.223173 Eh
Thermal correction to Energy 0.241826 Eh
Thermal correction to Enthalpy 0.242770 Eh
Thermal correction to Gibbs Free Energy 0.173209 Eh
Sum of electronic and zero-point Energies -1234.244554 Eh
Sum of electronic and thermal Energies -1234.225902 Eh
Sum of electronic and thermal Enthalpies -1234.224958 Eh
Sum of electronic and thermal Free Energies -1234.294519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1121 -0.3771 1.4356 7.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4282 -111.5832 -124.4587 -0.4163 12.0382 0.6712

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