GENERAL INFO

Title: 000178967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 O 6 S 2
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: -2044.78346754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2591 3.4942 2.5283 4.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4115 -154.2198 -170.0088 0.3080 -12.0071 -0.3359

JOB |

Energies

Energy Value Units
SCF Done: -2044.78342323 Eh
Zero-point correction 0.285383 Eh
Thermal correction to Energy 0.311472 Eh
Thermal correction to Enthalpy 0.312416 Eh
Thermal correction to Gibbs Free Energy 0.224924 Eh
Sum of electronic and zero-point Energies -2044.498041 Eh
Sum of electronic and thermal Energies -2044.471951 Eh
Sum of electronic and thermal Enthalpies -2044.471007 Eh
Sum of electronic and thermal Free Energies -2044.558499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3919 4.1087 1.2749 4.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7594 -157.3846 -168.2045 -3.9529 -11.7829 -5.0393

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