GENERAL INFO

Title: 000198079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 N 6 O 12 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: -2086.30128882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6788 -0.0440 4.8131 5.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5837 -210.8455 -178.5116 -0.2468 20.3757 -0.2786

JOB |

Energies

Energy Value Units
SCF Done: -2086.30129543 Eh
Zero-point correction 0.181296 Eh
Thermal correction to Energy 0.209362 Eh
Thermal correction to Enthalpy 0.210306 Eh
Thermal correction to Gibbs Free Energy 0.118529 Eh
Sum of electronic and zero-point Energies -2086.120000 Eh
Sum of electronic and thermal Energies -2086.091934 Eh
Sum of electronic and thermal Enthalpies -2086.090990 Eh
Sum of electronic and thermal Free Energies -2086.182766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8679 0.0029 4.7030 5.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7963 -210.8472 -179.6051 -0.0052 -21.7417 0.0279

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