GENERAL INFO

Title: 000160820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 O 4 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: -1534.31693269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1901 -2.1718 -0.5726 3.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2564 -139.3486 -156.1732 -2.3664 -16.4504 3.6707

JOB |

Energies

Energy Value Units
SCF Done: -1534.31688114 Eh
Zero-point correction 0.276416 Eh
Thermal correction to Energy 0.299984 Eh
Thermal correction to Enthalpy 0.300928 Eh
Thermal correction to Gibbs Free Energy 0.219609 Eh
Sum of electronic and zero-point Energies -1534.040465 Eh
Sum of electronic and thermal Energies -1534.016897 Eh
Sum of electronic and thermal Enthalpies -1534.015953 Eh
Sum of electronic and thermal Free Energies -1534.097272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2009 2.2269 -0.1440 3.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0779 -138.9783 -156.7047 8.6241 14.8953 -2.0979

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