GENERAL INFO

Title: 000184404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 7 O 5 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: -1813.42370121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2732 1.0063 -4.9332 6.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7650 -161.3344 -184.9418 -15.2487 -2.1606 -2.3306

JOB |

Energies

Energy Value Units
SCF Done: -1813.42359395 Eh
Zero-point correction 0.335046 Eh
Thermal correction to Energy 0.363189 Eh
Thermal correction to Enthalpy 0.364133 Eh
Thermal correction to Gibbs Free Energy 0.271569 Eh
Sum of electronic and zero-point Energies -1813.088548 Eh
Sum of electronic and thermal Energies -1813.060405 Eh
Sum of electronic and thermal Enthalpies -1813.059461 Eh
Sum of electronic and thermal Free Energies -1813.152025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3499 1.6840 4.6912 6.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1693 -160.4030 -183.9495 15.5225 -5.3845 -0.9356

Report data Creative Commons License
This HTML file Creative Commons License