GENERAL INFO

Title: 000147531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 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: -1382.02799121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1746 -1.0971 -1.1683 10.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9036 -107.7407 -136.3497 19.5304 4.2300 5.8318

JOB |

Energies

Energy Value Units
SCF Done: -1382.02800157 Eh
Zero-point correction 0.245079 Eh
Thermal correction to Energy 0.264485 Eh
Thermal correction to Enthalpy 0.265429 Eh
Thermal correction to Gibbs Free Energy 0.194793 Eh
Sum of electronic and zero-point Energies -1381.782922 Eh
Sum of electronic and thermal Energies -1381.763516 Eh
Sum of electronic and thermal Enthalpies -1381.762572 Eh
Sum of electronic and thermal Free Energies -1381.833209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1729 0.9950 1.2706 10.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3061 -108.3341 -136.4111 -18.6567 -4.0068 5.4014

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