GENERAL INFO

Title: 000247403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O3S
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: -1289.80239857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0838 -6.6407 -1.6338 13.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6721 -123.9915 -120.2779 4.5173 -5.7618 1.3192

JOB |

Energies

Energy Value Units
SCF Done: -1289.80230822 Eh
Zero-point correction 0.242867 Eh
Thermal correction to Energy 0.262358 Eh
Thermal correction to Enthalpy 0.263302 Eh
Thermal correction to Gibbs Free Energy 0.191196 Eh
Sum of electronic and zero-point Energies -1289.559442 Eh
Sum of electronic and thermal Energies -1289.539950 Eh
Sum of electronic and thermal Enthalpies -1289.539006 Eh
Sum of electronic and thermal Free Energies -1289.611112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9737 4.7170 -1.4822 13.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9788 -121.3113 -119.7918 0.5141 6.3908 -0.5646

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