GENERAL INFO

Title: 000187552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 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: -1328.04812226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 4.3822 -0.1480 4.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4100 -152.3005 -122.2925 22.5657 -11.2399 -9.1502

JOB |

Energies

Energy Value Units
SCF Done: -1328.04814900 Eh
Zero-point correction 0.250046 Eh
Thermal correction to Energy 0.268987 Eh
Thermal correction to Enthalpy 0.269931 Eh
Thermal correction to Gibbs Free Energy 0.199340 Eh
Sum of electronic and zero-point Energies -1327.798103 Eh
Sum of electronic and thermal Energies -1327.779162 Eh
Sum of electronic and thermal Enthalpies -1327.778218 Eh
Sum of electronic and thermal Free Energies -1327.848809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0893 -4.3423 0.6035 4.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5731 -148.8282 -128.0060 26.3052 1.3861 8.9243

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