GENERAL INFO

Title: 000162951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 7 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: -1544.48503306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8351 -1.4134 2.3272 12.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3009 -128.6386 -149.7602 -7.3325 -26.2260 9.7059

JOB |

Energies

Energy Value Units
SCF Done: -1544.48505191 Eh
Zero-point correction 0.239082 Eh
Thermal correction to Energy 0.261641 Eh
Thermal correction to Enthalpy 0.262585 Eh
Thermal correction to Gibbs Free Energy 0.184858 Eh
Sum of electronic and zero-point Energies -1544.245970 Eh
Sum of electronic and thermal Energies -1544.223411 Eh
Sum of electronic and thermal Enthalpies -1544.222467 Eh
Sum of electronic and thermal Free Energies -1544.300194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9109 -0.5080 2.3138 12.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5644 -124.2327 -151.0870 -16.0434 -15.1772 -2.9762

Report data Creative Commons License
This HTML file Creative Commons License