GENERAL INFO

Title: 000151317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 O 6 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: -1684.41368087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 0.0023 -4.0508 4.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7104 -163.6238 -185.7108 -58.6657 -0.1152 0.0486

JOB |

Energies

Energy Value Units
SCF Done: -1684.41363569 Eh
Zero-point correction 0.285478 Eh
Thermal correction to Energy 0.310478 Eh
Thermal correction to Enthalpy 0.311422 Eh
Thermal correction to Gibbs Free Energy 0.227305 Eh
Sum of electronic and zero-point Energies -1684.128158 Eh
Sum of electronic and thermal Energies -1684.103157 Eh
Sum of electronic and thermal Enthalpies -1684.102213 Eh
Sum of electronic and thermal Free Energies -1684.186331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 0.0149 -4.0506 4.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5265 -171.8104 -185.6594 -55.2829 -0.1522 0.0537

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